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methyl (1R,3S,3aR,6aS)-1,5-dimethyl-4,6-dioxo-3-[2-(pyridin-2-yl)pyrimidin-5-yl]-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
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ChemBase ID:
398865
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Molecular Formular:
C19H19N5O4
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Molecular Mass:
381.38526
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Monoisotopic Mass:
381.14370411
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SMILES and InChIs
SMILES:
[C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)C)c1cnc(nc1)c1ncccc1
Canonical SMILES:
COC(=O)[C@]1(C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cnc(nc1)c1ccccn1
InChI:
InChI=1S/C19H19N5O4/c1-19(18(27)28-3)13-12(16(25)24(2)17(13)26)14(23-19)10-8-21-15(22-9-10)11-6-4-5-7-20-11/h4-9,12-14,23H,1-3H3/t12-,13-,14-,19-/m1/s1
InChIKey:
IEOGFJOBFWWNHE-QGDIXAPHSA-N
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Cite this record
CBID:398865 http://www.chembase.cn/molecule-398865.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl (1R,3S,3aR,6aS)-1,5-dimethyl-4,6-dioxo-3-[2-(pyridin-2-yl)pyrimidin-5-yl]-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
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IUPAC Traditional name
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methyl (1R,3S,3aR,6aS)-1,5-dimethyl-4,6-dioxo-3-[2-(pyridin-2-yl)pyrimidin-5-yl]-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
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Synonyms
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methyl (1R*,3S*,3aR*,6aS*)-1,5-dimethyl-4,6-dioxo-3-(2-pyridin-2-ylpyrimidin-5-yl)octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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14.781004
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H Acceptors
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7
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H Donor
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1
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LogD (pH = 5.5)
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-0.2047112
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LogD (pH = 7.4)
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0.02291002
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Log P
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0.026742592
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Molar Refractivity
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107.1889 cm3
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Polarizability
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38.50366 Å3
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Polar Surface Area
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114.38 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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8
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H Donor
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1
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Log P
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-0.52
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LOG S
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-2.84
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Polar Surface Area
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114.38 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent