(3S,4R)-1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 853162
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1C[C@H]([C@@H](C1)c1cnccc1)C(=O)O
• Canonical SMILES: CN(Cc1scc(n1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1)C
• InChI: InChI=1S/C17H20N4O3S/c1-20(2)9-15-19-14(10-25-15)16(22)21-7-12(13(8-21)17(23)24)11-4-3-5-18-6-11/h3-6,10,12-13H,7-9H2,1-2H3,(H,23,24)/t12-,13+/m0/s1
• InChIKey: MWAYZKMZVIILJL-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4883938
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.932267
• LogD (pH = 7.4): -2.7653317
• Log P: -1.9948205
• 摩尔折射率: 93.6725 cm^3
• 极化性: 35.763687 Å^3
• 极化表面积: 86.63 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: 6
• 质子供体: 1
• Log P: -0.7
• LOG S: -1.24
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 5