(2S)-1-[2-(1H-imidazol-2-yl)ethyl]-N-[4-(3-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 754112
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: C(=O)([C@H]1N(CCc2ncc[nH]2)CCC1)Nc1ccc(c2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)[C@@H]1CCCN1CCc1ncc[nH]1
• InChI: InChI=1S/C23H26N4O2/c1-29-20-5-2-4-18(16-20)17-7-9-19(10-8-17)26-23(28)21-6-3-14-27(21)15-11-22-24-12-13-25-22/h2,4-5,7-10,12-13,16,21H,3,6,11,14-15H2,1H3,(H,24,25)(H,26,28)/t21-/m0/s1
• InChIKey: OXIIZDVPFXTYHP-NRFANRHFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.14392
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.45006028
• LogD (pH = 7.4): 2.611193
• Log P: 3.1259449
• 摩尔折射率: 114.8295 cm^3
• 极化性: 45.025623 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.99
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7