(3S,4R)-4-(2-methylphenyl)-1-(trimethyl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 315803
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2c(C)cccc2)C(=O)O)c(nn(c1C)C)C
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)C(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C19H23N3O3/c1-11-7-5-6-8-14(11)15-9-22(10-16(15)19(24)25)18(23)17-12(2)20-21(4)13(17)3/h5-8,15-16H,9-10H2,1-4H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: HUYPHCIBRDLOCD-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2-methylphenyl)-1-(trimethyl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2-methylphenyl)-1-(trimethylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methylphenyl)-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2202115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5121053
• LogD (pH = 7.4): -1.2032759
• Log P: 1.6646991
• 摩尔折射率: 106.8091 cm^3
• 极化性: 35.632668 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: 1.68
• LOG S: -3.12
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3