(3S,4R)-1-(2-propyl-1,3-thiazole-4-carbonyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 610360
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2ccncc2)C(=O)O)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C17H19N3O3S/c1-2-3-15-19-14(10-24-15)16(21)20-8-12(13(9-20)17(22)23)11-4-6-18-7-5-11/h4-7,10,12-13H,2-3,8-9H2,1H3,(H,22,23)/t12-,13+/m0/s1
• InChIKey: NKPDSDWUFPEXDH-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2-propyl-1,3-thiazole-4-carbonyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2-propyl-1,3-thiazole-4-carbonyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.886036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19631323
• LogD (pH = 7.4): -1.4011252
• Log P: 0.69554275
• 摩尔折射率: 89.4714 cm^3
• 极化性: 34.15595 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: 0.38
• LOG S: -0.74
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 5