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methyl (1R,3S,3aR,6aS)-3-(4,5-dimethylfuran-2-yl)-1-ethyl-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
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ChemBase ID:
460280
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Molecular Formular:
C17H22N2O5
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Molecular Mass:
334.36698
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Monoisotopic Mass:
334.15287181
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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)CC)c1oc(c(c1)C)C
Canonical SMILES:
COC(=O)[C@]1(CC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1oc(c(c1)C)C
InChI:
InChI=1S/C17H22N2O5/c1-6-17(16(22)23-5)12-11(14(20)19(4)15(12)21)13(18-17)10-7-8(2)9(3)24-10/h7,11-13,18H,6H2,1-5H3/t11-,12-,13-,17-/m1/s1
InChIKey:
FOXZNRJAPHELQW-HPTBWKMGSA-N
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Cite this record
CBID:460280 http://www.chembase.cn/molecule-460280.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl (1R,3S,3aR,6aS)-3-(4,5-dimethylfuran-2-yl)-1-ethyl-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
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IUPAC Traditional name
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methyl (1R,3S,3aR,6aS)-3-(4,5-dimethylfuran-2-yl)-1-ethyl-5-methyl-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
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Synonyms
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methyl (1R*,3S*,3aR*,6aS*)-3-(4,5-dimethyl-2-furyl)-1-ethyl-5-methyl-4,6-dioxooctahydropyrrolo[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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14.639929
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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0.8021562
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LogD (pH = 7.4)
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0.9453336
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Log P
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0.9475019
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Molar Refractivity
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84.7482 cm3
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Polarizability
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33.181595 Å3
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Polar Surface Area
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88.85 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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6
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H Donor
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1
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Log P
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1.66
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LOG S
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-3.06
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Polar Surface Area
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88.85 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