(2S)-1-(1-methyl-1H-pyrrole-2-carbonyl)-N-[3-(3-methylphenyl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 696051
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: C(=O)(N1[C@H](C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1)c1n(ccc1)C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1cccn1C)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C24H25N3O2/c1-17-7-3-8-18(15-17)19-9-4-10-20(16-19)25-23(28)21-11-6-14-27(21)24(29)22-12-5-13-26(22)2/h3-5,7-10,12-13,15-16,21H,6,11,14H2,1-2H3,(H,25,28)/t21-/m0/s1
• InChIKey: PQIWBFTVTRXHDN-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(1-methyl-1H-pyrrole-2-carbonyl)-N-[3-(3-methylphenyl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-[3-(3-methylphenyl)phenyl]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carboxamide
• 别名: N-(3'-methylbiphenyl-3-yl)-1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.209215
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1854854
• LogD (pH = 7.4): 4.1854844
• Log P: 4.1854854
• 摩尔折射率: 116.2884 cm^3
• 极化性: 44.63176 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.86
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4