4-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-1-benzyl-4-phenylpiperidine

• ChemBase ID: 761449
• Molecular Formular: C25H31N3O
• Molecular Mass: 389.53314
• Monoisotopic Mass: 389.24671263
• SMILES: N1(C(=O)C2(CCN(CC2)Cc2ccccc2)c2ccccc2)[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: O=C(C1(CCN(CC1)Cc1ccccc1)c1ccccc1)N1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C25H31N3O/c29-24(28-14-11-21-17-26-18-23(21)28)25(22-9-5-2-6-10-22)12-15-27(16-13-25)19-20-7-3-1-4-8-20/h1-10,21,23,26H,11-19H2/t21-,23+/m0/s1
• InChIKey: ZQXHUMPPEAIENW-JTHBVZDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-1-benzyl-4-phenylpiperidine
• IUPAC Traditional name: 4-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-1-benzyl-4-phenylpiperidine
• Synonyms: (3aS*,6aS*)-1-[(1-benzyl-4-phenyl-4-piperidinyl)carbonyl]octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.549246
• LogD (pH = 7.4): -1.5918577
• Log P: 2.9075701
• Molar Refractivity: 117.17 cm^3
• Polarizability: 45.96985 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.71
• LOG S: -4.35
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4