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(3aR,6aR)-2-cyclopentyl-N-[2-(4-hydroxy-1-methylpiperidin-4-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
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ChemBase ID:
321803
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Molecular Formular:
C20H36N4O2
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Molecular Mass:
364.52544
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Monoisotopic Mass:
364.28382641
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SMILES and InChIs
SMILES:
[C@@]12(CN(C[C@H]1CNC2)C1CCCC1)C(=O)NCCC1(CCN(CC1)C)O
Canonical SMILES:
CN1CCC(CC1)(O)CCNC(=O)[C@]12CNC[C@@H]2CN(C1)C1CCCC1
InChI:
InChI=1S/C20H36N4O2/c1-23-10-7-19(26,8-11-23)6-9-22-18(25)20-14-21-12-16(20)13-24(15-20)17-4-2-3-5-17/h16-17,21,26H,2-15H2,1H3,(H,22,25)/t16-,20-/m1/s1
InChIKey:
AHEQMANVIKZQJB-OXQOHEQNSA-N
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Cite this record
CBID:321803 http://www.chembase.cn/molecule-321803.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3aR,6aR)-2-cyclopentyl-N-[2-(4-hydroxy-1-methylpiperidin-4-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
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IUPAC Traditional name
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(3aR,6aR)-2-cyclopentyl-N-[2-(4-hydroxy-1-methylpiperidin-4-yl)ethyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
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Synonyms
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(3aR*,6aR*)-2-cyclopentyl-N-[2-(4-hydroxy-1-methylpiperidin-4-yl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide
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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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14.637268
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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-10.37059
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LogD (pH = 7.4)
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-7.0515866
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Log P
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-0.84414345
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Molar Refractivity
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103.9935 cm3
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Polarizability
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41.05811 Å3
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Polar Surface Area
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67.84 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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3
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Log P
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1.53
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LOG S
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-3.17
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Polar Surface Area
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67.84 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent