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

• ChemBase编号: 715869
• 分子式: C18H16N4O3
• 平均质量: 336.34464
• 单一同位素质量: 336.12224039
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1C[C@H]([C@@H](C1)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccnc1)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C18H16N4O3/c23-17(16-12-5-1-2-6-15(12)20-21-16)22-9-13(14(10-22)18(24)25)11-4-3-7-19-8-11/h1-8,13-14H,9-10H2,(H,20,21)(H,24,25)/t13-,14+/m0/s1
• InChIKey: KRMDQSNDRVIOEA-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8082411
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.47412285
• LogD (pH = 7.4): -2.0693111
• Log P: 0.111392796
• 摩尔折射率: 90.6095 cm^3
• 极化性: 35.17598 Å^3
• 极化表面积: 99.18 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: 5
• 质子供体: 2
• Log P: -0.16
• LOG S: -1.53
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3