(3S,4R)-1-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 467926
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2c(C)cccc2)C(=O)O)c([nH]nc1C)C1CC1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)C(=O)c1c(C)n[nH]c1C1CC1
• InChI: InChI=1S/C20H23N3O3/c1-11-5-3-4-6-14(11)15-9-23(10-16(15)20(25)26)19(24)17-12(2)21-22-18(17)13-7-8-13/h3-6,13,15-16H,7-10H2,1-2H3,(H,21,22)(H,25,26)/t15-,16+/m0/s1
• InChIKey: IDIWLMVNVHLQAC-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1808424
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7734792
• LogD (pH = 7.4): -0.93067884
• Log P: 1.9594187
• 摩尔折射率: 98.7865 cm^3
• 极化性: 36.82575 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.84
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4