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

• ChemBase编号: 718644
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(nn(c2c1CCCC2)C)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)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C21H25N3O3/c1-13-7-3-4-8-14(13)16-11-24(12-17(16)21(26)27)20(25)19-15-9-5-6-10-18(15)23(2)22-19/h3-4,7-8,16-17H,5-6,9-12H2,1-2H3,(H,26,27)/t16-,17+/m0/s1
• InChIKey: QOTMBVQUJIVBEB-DLBZAZTESA-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-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methylphenyl)-1-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1672025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7480736
• LogD (pH = 7.4): 0.042376895
• Log P: 3.097944
• 摩尔折射率: 114.2096 cm^3
• 极化性: 38.589035 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: 1.82
• LOG S: -3.43
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3