(3S,4R)-4-(4-fluorophenyl)-1-(5-methyl-1H-indazole-3-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 840522
• 分子式: C20H18FN3O3
• 平均质量: 367.3736232
• 单一同位素质量: 367.13321967
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1n[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C20H18FN3O3/c1-11-2-7-17-14(8-11)18(23-22-17)19(25)24-9-15(16(10-24)20(26)27)12-3-5-13(21)6-4-12/h2-8,15-16H,9-10H2,1H3,(H,22,23)(H,26,27)/t15-,16+/m0/s1
• InChIKey: IEVWALZQRVQHSS-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-fluorophenyl)-1-(5-methyl-1H-indazole-3-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(4-fluorophenyl)-1-(5-methyl-1H-indazole-3-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(4-fluorophenyl)-1-[(5-methyl-1H-indazol-3-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.042231
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4505016
• LogD (pH = 7.4): -0.21529005
• Log P: 2.9195
• 摩尔折射率: 98.024 cm^3
• 极化性: 37.50807 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.45
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3