(3aR,6aR)-N-(1-acetylpiperidin-4-yl)-2-benzyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 829266
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: [C@@]12(C(=O)NC3CCN(C(=O)C)CC3)[C@@H](CN(C1)Cc1ccccc1)CNC2
• Canonical SMILES: CC(=O)N1CCC(CC1)NC(=O)[C@]12CNC[C@@H]2CN(C1)Cc1ccccc1
• InChI: InChI=1S/C21H30N4O2/c1-16(26)25-9-7-19(8-10-25)23-20(27)21-14-22-11-18(21)13-24(15-21)12-17-5-3-2-4-6-17/h2-6,18-19,22H,7-15H2,1H3,(H,23,27)/t18-,21-/m1/s1
• InChIKey: APLWVXQJBUZSMQ-WIYYLYMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-N-(1-acetylpiperidin-4-yl)-2-benzyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-N-(1-acetylpiperidin-4-yl)-2-benzyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-N-(1-acetylpiperidin-4-yl)-2-benzylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.18
• LOG S: -2.91
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 2
• LogD (pH = 5.5): -6.1724467
• LogD (pH = 7.4): -4.1421313
• Log P: -0.5411043
• Molar Refractivity: 105.4168 cm^3
• Polarizability: 41.232807 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.661445
• H Acceptors: 4