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(3aR,7aS)-2-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
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ChemBase ID:
340482
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Molecular Formular:
C18H18N4O
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Molecular Mass:
306.36172
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Monoisotopic Mass:
306.14806122
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SMILES and InChIs
SMILES:
N1(C(=O)c2cnc(nc2)c2cnccc2)C[C@@H]2[C@H](C1)CC=CC2
Canonical SMILES:
O=C(c1cnc(nc1)c1cccnc1)N1C[C@@H]2[C@H](C1)CC=CC2
InChI:
InChI=1S/C18H18N4O/c23-18(22-11-14-4-1-2-5-15(14)12-22)16-9-20-17(21-10-16)13-6-3-7-19-8-13/h1-3,6-10,14-15H,4-5,11-12H2/t14-,15+
InChIKey:
LOALHKRIZUVYOS-GASCZTMLSA-N
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Cite this record
CBID:340482 http://www.chembase.cn/molecule-340482.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3aR,7aS)-2-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
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IUPAC Traditional name
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(3aR,7aS)-2-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1,3,3a,4,7,7a-hexahydroisoindole
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Synonyms
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(3aR*,7aS*)-2-{[2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole
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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)
H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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1.6133069
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LogD (pH = 7.4)
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1.621516
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Log P
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1.621622
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Molar Refractivity
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99.8489 cm3
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Polarizability
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33.790676 Å3
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Polar Surface Area
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58.98 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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0
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Log P
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1.17
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LOG S
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-2.43
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Polar Surface Area
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58.98 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent