2-(dimethyl-1,3-thiazol-5-yl)-1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 487142
• 分子式: C16H27N3O3S
• 平均质量: 341.46888
• 单一同位素质量: 341.17731274
• SMILES: N1(C(=O)Cc2sc(nc2C)C)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1sc(nc1C)C)C
• InChI: InChI=1S/C16H27N3O3S/c1-11-15(23-12(2)17-11)6-16(22)19-8-13(14(9-19)10-21)7-18(3)4-5-20/h13-14,20-21H,4-10H2,1-3H3/t13-,14-/m1/s1
• InChIKey: YUAYMKBTNXTCRS-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
• 别名: 2-[{[(3R*,4R*)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195644
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.540224
• LogD (pH = 7.4): -2.943696
• Log P: -1.3387854
• 摩尔折射率: 91.169 cm^3
• 极化性: 35.174625 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.65
• LOG S: -2.44
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7