(3S,4R)-1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 653252
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCn1ncc(c1)Cl)c1c(C)cccc1)C(=O)O
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C18H20ClN3O3/c1-12-4-2-3-5-14(12)15-10-21(11-16(15)18(24)25)17(23)6-7-22-9-13(19)8-20-22/h2-5,8-9,15-16H,6-7,10-11H2,1H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: BRARJDUYFONTOL-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0566173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7013355
• LogD (pH = 7.4): -0.968901
• Log P: 2.1572037
• 摩尔折射率: 105.4005 cm^3
• 极化性: 36.1731 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: 2.88
• LOG S: -4.3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5