(2S,4S)-4-amino-1-[3-(2-methoxyphenyl)benzoyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 606524
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)c2cc(c3c(OC)cccc3)ccc2)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cccc(c1)c1ccccc1OC)N
• InChI: InChI=1S/C20H23N3O3/c1-22-19(24)17-11-15(21)12-23(17)20(25)14-7-5-6-13(10-14)16-8-3-4-9-18(16)26-2/h3-10,15,17H,11-12,21H2,1-2H3,(H,22,24)/t15-,17-/m0/s1
• InChIKey: HSWYHXHJZPJMOA-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[3-(2-methoxyphenyl)benzoyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[3-(2-methoxyphenyl)benzoyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-[(2'-methoxybiphenyl-3-yl)carbonyl]-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.259553
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9209574
• LogD (pH = 7.4): -0.71889466
• Log P: 1.0186834
• 摩尔折射率: 99.5944 cm^3
• 极化性: 39.681187 Å^3
• 极化表面积: 84.66 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: 4
• 质子供体: 2
• Log P: -0.32
• LOG S: -2.81
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4