(3ar,6ar)-N-[(1-benzylpiperidin-4-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 597136
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: [C@@]12(C(=O)NCC3CCN(Cc4ccccc4)CC3)[C@H](CNC2)CNC1
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CNC1)NCC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C20H30N4O/c25-19(20-14-21-11-18(20)12-22-15-20)23-10-16-6-8-24(9-7-16)13-17-4-2-1-3-5-17/h1-5,16,18,21-22H,6-15H2,(H,23,25)/t18-,20-
• InChIKey: RQCBTQFKBBYZFR-KESTWPANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3ar,6ar)-N-[(1-benzylpiperidin-4-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3ar,6ar)-N-[(1-benzylpiperidin-4-yl)methyl]-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: cis-N-[(1-benzylpiperidin-4-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.884608
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -9.002951
• LogD (pH = 7.4): -5.6214194
• Log P: 0.30955416
• Molar Refractivity: 100.6689 cm^3
• Polarizability: 39.7196 Å^3
• Polar Surface Area: 56.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.3
• LOG S: -3.66
• Polar Surface Area: 56.4 Å^2
• Rotatable Bonds: 5