(2S,4R)-4-amino-1-[2-(2-fluorophenyl)benzoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 485870
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: N1(C(=O)c2c(c3c(F)cccc3)cccc2)[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1ccccc1c1ccccc1F
• InChI: InChI=1S/C21H24FN3O2/c1-13(2)24-20(26)19-11-14(23)12-25(19)21(27)17-9-4-3-7-15(17)16-8-5-6-10-18(16)22/h3-10,13-14,19H,11-12,23H2,1-2H3,(H,24,26)/t14-,19+/m1/s1
• InChIKey: UUIGZZQSBAKOKW-KUHUBIRLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[2-(2-fluorophenyl)benzoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[2-(2-fluorophenyl)benzoyl]-N-isopropylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[(2'-fluorobiphenyl-2-yl)carbonyl]-N-isopropylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.794808
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8472012
• LogD (pH = 7.4): 0.35486183
• Log P: 2.0924397
• 摩尔折射率: 102.515 cm^3
• 极化性: 40.49834 Å^3
• 极化表面积: 75.43 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: 3
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.83
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4