(3ar,6ar)-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 841225
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: [C@@]12(C(=O)NCc3c(CN4C(=O)CCC4)cccc3)[C@H](CNC2)CNC1
• Canonical SMILES: O=C1CCCN1Cc1ccccc1CNC(=O)[C@]12CNC[C@@H]2CNC1
• InChI: InChI=1S/C19H26N4O2/c24-17-6-3-7-23(17)11-15-5-2-1-4-14(15)8-22-18(25)19-12-20-9-16(19)10-21-13-19/h1-2,4-5,16,20-21H,3,6-13H2,(H,22,25)/t16-,19-
• InChIKey: LOIRXXOFIOWBBR-RUCARUNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3ar,6ar)-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3ar,6ar)-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: cis-N-{2-[(2-oxopyrrolidin-1-yl)methyl]benzyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.503116
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -6.8469634
• LogD (pH = 7.4): -5.0093246
• Log P: -0.7825586
• Molar Refractivity: 96.109 cm^3
• Polarizability: 37.545887 Å^3
• Polar Surface Area: 73.47 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: 0.36
• LOG S: -2.0
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 5