(3S,4R)-4-(2-methylphenyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 506249
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)C(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C20H23N3O3/c1-12-6-2-3-7-13(12)15-10-23(11-16(15)20(25)26)19(24)18-14-8-4-5-9-17(14)21-22-18/h2-3,6-7,15-16H,4-5,8-11H2,1H3,(H,21,22)(H,25,26)/t15-,16+/m0/s1
• InChIKey: DRZXQXDOBZIERR-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2-methylphenyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2-methylphenyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methylphenyl)-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1216383
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.581012
• LogD (pH = 7.4): -0.11103932
• Log P: 2.974268
• 摩尔折射率: 98.9936 cm^3
• 极化性: 36.831924 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: 1.97
• LOG S: -3.46
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3