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

• ChemBase编号: 840953
• 分子式: C16H17ClN4O3
• 平均质量: 348.78418
• 单一同位素质量: 348.0989181
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCn1ncc(c1)Cl)c1ccncc1)C(=O)O
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C16H17ClN4O3/c17-12-7-19-21(8-12)6-3-15(22)20-9-13(14(10-20)16(23)24)11-1-4-18-5-2-11/h1-2,4-5,7-8,13-14H,3,6,9-10H2,(H,23,24)/t13-,14+/m0/s1
• InChIKey: NUYNVIQWAHYCLF-UONOGXRCSA-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-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6284423
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1528494
• LogD (pH = 7.4): -2.7067997
• Log P: -0.6048005
• 摩尔折射率: 98.2024 cm^3
• 极化性: 33.56091 Å^3
• 极化表面积: 88.32 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: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -1.24
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5