(3S,4R)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 334599
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1c(ncs1)C)c1cnccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1)CCc1scnc1C
• InChI: InChI=1S/C17H19N3O3S/c1-11-15(24-10-19-11)4-5-16(21)20-8-13(14(9-20)17(22)23)12-3-2-6-18-7-12/h2-3,6-7,10,13-14H,4-5,8-9H2,1H3,(H,22,23)/t13-,14+/m0/s1
• InChIKey: DBHYNFQOALUPLG-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0857077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6552747
• LogD (pH = 7.4): -2.303843
• Log P: -0.3353703
• 摩尔折射率: 89.3568 cm^3
• 极化性: 34.347164 Å^3
• 极化表面积: 83.39 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: 0.63
• LOG S: -0.96
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 5