(3S,4S)-1-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 572247
• 分子式: C13H18ClN3O3
• 平均质量: 299.75332
• 单一同位素质量: 299.10366913
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)C(C)C)C(=O)O)n(ncc1Cl)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1c(Cl)cnn1C)C
• InChI: InChI=1S/C13H18ClN3O3/c1-7(2)8-5-17(6-9(8)13(19)20)12(18)11-10(14)4-15-16(11)3/h4,7-9H,5-6H2,1-3H3,(H,19,20)/t8-,9+/m0/s1
• InChIKey: AYTRHRVGOPJABC-DTWKUNHWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(4-chloro-2-methylpyrazole-3-carbonyl)-4-isopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-isopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• 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
• Acid pKa: 3.8960164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5055173
• LogD (pH = 7.4): -2.1115615
• Log P: 1.1041541
• 摩尔折射率: 85.7636 cm^3
• 极化性: 28.314823 Å^3

Provided by Chembridge

• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -1.91