(2S)-1-[(5-cyano-1H-pyrrol-3-yl)methyl]-N-[4-(3-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 447229
• 分子式: C24H24N4O2
• 平均质量: 400.47296
• 单一同位素质量: 400.18992603
• SMILES: N1([C@H](C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1)Cc1cc([nH]c1)C#N
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)[C@@H]1CCCN1Cc1c[nH]c(c1)C#N
• InChI: InChI=1S/C24H24N4O2/c1-30-22-5-2-4-19(13-22)18-7-9-20(10-8-18)27-24(29)23-6-3-11-28(23)16-17-12-21(14-25)26-15-17/h2,4-5,7-10,12-13,15,23,26H,3,6,11,16H2,1H3,(H,27,29)/t23-/m0/s1
• InChIKey: FJSFBRJNBXZQIT-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[(5-cyano-1H-pyrrol-3-yl)methyl]-N-[4-(3-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-[(5-cyano-1H-pyrrol-3-yl)methyl]-N-[4-(3-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(5-cyano-1H-pyrrol-3-yl)methyl]-N-(3'-methoxybiphenyl-4-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.106188
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.272723
• LogD (pH = 7.4): 3.642252
• Log P: 3.7902172
• 摩尔折射率: 118.2062 cm^3
• 极化性: 45.98928 Å^3
• 极化表面积: 81.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.79
• 极化表面积: 81.15 Å^2
• 可自由旋转的化学键: 6