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(5S,9aS,9bS)-2-methyl-5-[1-(pyridin-3-yl)-1H-pyrrol-2-yl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
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ChemBase ID:
370117
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Molecular Formular:
C19H22N4O
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Molecular Mass:
322.40418
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Monoisotopic Mass:
322.17936134
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SMILES and InChIs
SMILES:
N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1n(ccc1)c1cnccc1)C)CCC2
Canonical SMILES:
CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccn1c1cccnc1
InChI:
InChI=1S/C19H22N4O/c1-21-13-14-11-17(23-10-4-7-19(14,23)18(21)24)16-6-3-9-22(16)15-5-2-8-20-12-15/h2-3,5-6,8-9,12,14,17H,4,7,10-11,13H2,1H3/t14-,17-,19-/m0/s1
InChIKey:
ZMANNEGWFHCNAY-FNHZYXHNSA-N
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Cite this record
CBID:370117 http://www.chembase.cn/molecule-370117.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(5S,9aS,9bS)-2-methyl-5-[1-(pyridin-3-yl)-1H-pyrrol-2-yl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
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IUPAC Traditional name
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(5S,9aS,9bS)-2-methyl-5-[1-(pyridin-3-yl)pyrrol-2-yl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
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Synonyms
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(3aS*,5S*,9aS*)-2-methyl-5-[1-(3-pyridinyl)-1H-pyrrol-2-yl]hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one
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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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3
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H Donor
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0
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LogD (pH = 5.5)
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-1.7565835
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LogD (pH = 7.4)
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0.1681616
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Log P
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1.344587
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Molar Refractivity
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102.2763 cm3
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Polarizability
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36.37753 Å3
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Polar Surface Area
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41.37 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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1.92
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LOG S
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-1.96
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Polar Surface Area
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41.37 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