(3aS,6aS)-1-methyl-N-(2-phenylphenyl)-octahydropyrrolo[3,4-b]pyrrole-5-carboxamide

• ChemBase ID: 764243
• Molecular Formular: C20H23N3O
• Molecular Mass: 321.41612
• Monoisotopic Mass: 321.18411237
• SMILES: N1(C(=O)Nc2c(c3ccccc3)cccc2)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C20H23N3O/c1-22-12-11-16-13-23(14-19(16)22)20(24)21-18-10-6-5-9-17(18)15-7-3-2-4-8-15/h2-10,16,19H,11-14H2,1H3,(H,21,24)/t16-,19+/m0/s1
• InChIKey: WOYYHILBXKWTAD-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-1-methyl-N-(2-phenylphenyl)-octahydropyrrolo[3,4-b]pyrrole-5-carboxamide
• IUPAC Traditional name: (3aS,6aS)-1-methyl-N-(2-phenylphenyl)-hexahydropyrrolo[3,4-b]pyrrole-5-carboxamide
• Synonyms: (3aS,6aS)-N-biphenyl-2-yl-1-methylhexahydropyrrolo[3,4-b]pyrrole-5(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7738695
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.0028316719
• LogD (pH = 7.4): 1.7303053
• Log P: 2.9446251
• Molar Refractivity: 97.7978 cm^3
• Polarizability: 38.4612 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.67
• LOG S: -3.82
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2