(3S,4R)-1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 736256
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: N1(C(=O)Cc2sc(nc2C)C)C[C@H]([C@@H](C1)c1ccncc1)C(=O)O
• Canonical SMILES: Cc1sc(c(n1)C)CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C17H19N3O3S/c1-10-15(24-11(2)19-10)7-16(21)20-8-13(14(9-20)17(22)23)12-3-5-18-6-4-12/h3-6,13-14H,7-9H2,1-2H3,(H,22,23)/t13-,14+/m0/s1
• InChIKey: WDLKRTCUNMJXMQ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2543745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9006337
• LogD (pH = 7.4): -2.5406044
• Log P: -0.627798
• 摩尔折射率: 89.0425 cm^3
• 极化性: 34.2687 Å^3
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -1.08
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 4