(3S,4R)-1-(dimethyl-1,3-thiazole-5-carbonyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 756255
• 分子式: C16H17N3O3S
• 平均质量: 331.38948
• 单一同位素质量: 331.09906242
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2ccncc2)C(=O)O)c(nc(s1)C)C
• Canonical SMILES: Cc1sc(c(n1)C)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C16H17N3O3S/c1-9-14(23-10(2)18-9)15(20)19-7-12(13(8-19)16(21)22)11-3-5-17-6-4-11/h3-6,12-13H,7-8H2,1-2H3,(H,21,22)/t12-,13+/m0/s1
• InChIKey: XWSLLQKBIIPTAT-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0821185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9492109
• LogD (pH = 7.4): -2.5789278
• Log P: -0.6593007
• 摩尔折射率: 84.9911 cm^3
• 极化性: 32.252155 Å^3
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.22
• LOG S: -1.44
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 3