(3aS,6aS)-N-[4-(2-methylphenyl)phenyl]-octahydropyrrolo[2,3-c]pyrrole-1-carboxamide

• ChemBase ID: 499795
• Molecular Formular: C20H23N3O
• Molecular Mass: 321.41612
• Monoisotopic Mass: 321.18411237
• SMILES: N1(C(=O)Nc2ccc(c3c(C)cccc3)cc2)[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H]1CNC2)Nc1ccc(cc1)c1ccccc1C
• InChI: InChI=1S/C20H23N3O/c1-14-4-2-3-5-18(14)15-6-8-17(9-7-15)22-20(24)23-11-10-16-12-21-13-19(16)23/h2-9,16,19,21H,10-13H2,1H3,(H,22,24)/t16-,19+/m0/s1
• InChIKey: TVCCRNDEBXDWAV-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-N-[4-(2-methylphenyl)phenyl]-octahydropyrrolo[2,3-c]pyrrole-1-carboxamide
• IUPAC Traditional name: (3aS,6aS)-N-[4-(2-methylphenyl)phenyl]-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide
• Synonyms: (3aS*,6aS*)-N-(2'-methylbiphenyl-4-yl)hexahydropyrrolo[3,4-b]pyrrole-1(2H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.353849
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.15899165
• LogD (pH = 7.4): 0.22766277
• Log P: 3.0749986
• Molar Refractivity: 97.5443 cm^3
• Polarizability: 38.37662 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.04
• LOG S: -4.14
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 2