(3S,4R)-1-(1H-indazole-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 515635
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C20H19N3O4/c1-27-13-6-4-5-12(9-13)15-10-23(11-16(15)20(25)26)19(24)18-14-7-2-3-8-17(14)21-22-18/h2-9,15-16H,10-11H2,1H3,(H,21,22)(H,25,26)/t15-,16+/m0/s1
• InChIKey: XYLOPKHRTRSQPF-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1H-indazole-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(1H-indazole-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(1H-indazol-3-ylcarbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.008214
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.60409063
• LogD (pH = 7.4): -1.0493132
• Log P: 2.1057055
• 摩尔折射率: 99.2296 cm^3
• 极化性: 38.590218 Å^3
• 极化表面积: 95.52 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: 5
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.92
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 4