(3S,4S)-1-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 655438
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1C[C@H]([C@@H](C1)c1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccn1)C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C19H22N4O3/c1-22-16-8-3-2-6-12(16)17(21-22)18(24)23-10-13(14(11-23)19(25)26)15-7-4-5-9-20-15/h4-5,7,9,13-14H,2-3,6,8,10-11H2,1H3,(H,25,26)/t13-,14-/m1/s1
• InChIKey: MAEBCLSEUKLBSJ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)carbonyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

理论计算性质

Provided by Chembridge

• Log P: -0.13
• LOG S: -1.68
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 106.5366 cm^3
• 极化性: 35.958416 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.6962852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.116878964
• LogD (pH = 7.4): -1.6657774
• Log P: 0.6668417