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

• ChemBase编号: 435454
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2c(C)cccc2)C(=O)O)n(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)C
• InChI: InChI=1S/C21H27N3O3/c1-13(2)9-15-10-19(23(4)22-15)20(25)24-11-17(18(12-24)21(26)27)16-8-6-5-7-14(16)3/h5-8,10,13,17-18H,9,11-12H2,1-4H3,(H,26,27)/t17-,18+/m0/s1
• InChIKey: OJDDIVBOIFLCBH-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.067707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5309715
• LogD (pH = 7.4): -0.14197555
• Log P: 2.979241
• 摩尔折射率: 115.3134 cm^3
• 极化性: 39.383484 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.61
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5