(3S,4R)-1-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 438583
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C20H23N3O3/c1-22-17-10-6-5-9-14(17)18(21-22)19(24)23-11-15(16(12-23)20(25)26)13-7-3-2-4-8-13/h2-4,7-8,15-16H,5-6,9-12H2,1H3,(H,25,26)/t15-,16+/m0/s1
• InChIKey: JZULAGCAKLFEAB-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.096028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1668724
• LogD (pH = 7.4): -0.5169823
• Log P: 2.5845227
• 摩尔折射率: 109.1684 cm^3
• 极化性: 36.828445 Å^3
• 极化表面积: 75.43 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: 1
• Log P: 1.36
• LOG S: -2.94
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3