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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

ChemBase ID: 370117
Molecular Formular: C19H22N4O
Molecular Mass: 322.40418
Monoisotopic Mass: 322.17936134
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

Cite this record

CBID:370117 http://www.chembase.cn/molecule-370117.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5S,9aS,9bS)-2-methyl-5-[1-(pyridin-3-yl)-1H-pyrrol-2-yl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
IUPAC Traditional name
(5S,9aS,9bS)-2-methyl-5-[1-(pyridin-3-yl)pyrrol-2-yl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
Synonyms
(3aS*,5S*,9aS*)-2-methyl-5-[1-(3-pyridinyl)-1H-pyrrol-2-yl]hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -1.7565835  LogD (pH = 7.4) 0.1681616 
Log P 1.344587  Molar Refractivity 102.2763 cm3
Polarizability 36.37753 Å3 Polar Surface Area 41.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.92  LOG S -1.96 
Polar Surface Area 41.37 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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