3-[(dimethylamino)methyl]-1-[2-(pyridin-3-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 471696
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1(nc(sc1)c1cnccc1)C(=O)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1csc(n1)c1cccnc1)C
• InChI: InChI=1S/C16H20N4O2S/c1-19(2)10-16(22)5-7-20(11-16)15(21)13-9-23-14(18-13)12-4-3-6-17-8-12/h3-4,6,8-9,22H,5,7,10-11H2,1-2H3
• InChIKey: MJYJEHMEGPVBAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[2-(pyridin-3-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[2-(pyridin-3-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-{[2-(3-pyridinyl)-1,3-thiazol-4-yl]carbonyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.9826355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8842704
• LogD (pH = 7.4): -1.2747618
• Log P: 0.32349226
• 摩尔折射率: 99.4785 cm^3
• 极化性: 34.660892 Å^3
• 极化表面积: 69.56 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: -0.66
• LOG S: -2.37
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4