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(5S,9aS,9bS)-5-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-2-[(2-methoxyphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
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ChemBase ID:
340227
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Molecular Formular:
C25H34N4O2
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Molecular Mass:
422.56306
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Monoisotopic Mass:
422.26817635
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SMILES and InChIs
SMILES:
c1(c(n(nc1C)C(C)C)C)[C@H]1N2[C@@]3(C(=O)N(C[C@@H]3C1)Cc1c(OC)cccc1)CCC2
Canonical SMILES:
COc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1c(C)nn(c1C)C(C)C
InChI:
InChI=1S/C25H34N4O2/c1-16(2)29-18(4)23(17(3)26-29)21-13-20-15-27(14-19-9-6-7-10-22(19)31-5)24(30)25(20)11-8-12-28(21)25/h6-7,9-10,16,20-21H,8,11-15H2,1-5H3/t20-,21-,25-/m0/s1
InChIKey:
ODNBBMKSZCMTGP-WATLYSKOSA-N
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Cite this record
CBID:340227 http://www.chembase.cn/molecule-340227.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(5S,9aS,9bS)-5-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-2-[(2-methoxyphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
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IUPAC Traditional name
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(5S,9aS,9bS)-5-(1-isopropyl-3,5-dimethylpyrazol-4-yl)-2-[(2-methoxyphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
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Synonyms
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(3aS*,5S*,9aS*)-5-(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-methoxybenzyl)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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4
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H Donor
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0
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LogD (pH = 5.5)
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0.015005582
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LogD (pH = 7.4)
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1.7833486
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Log P
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2.779716
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Molar Refractivity
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133.6911 cm3
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Polarizability
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47.173233 Å3
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Polar Surface Area
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50.6 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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0
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Log P
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2.97
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LOG S
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-4.17
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Polar Surface Area
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50.6 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent