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

• ChemBase编号: 390203
• 分子式: C16H27N3O3S
• 平均质量: 341.46888
• 单一同位素质量: 341.17731274
• SMILES: N1(C(=O)Cc2nc(sc2)C)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1csc(n1)C)CC
• InChI: InChI=1S/C16H27N3O3S/c1-3-18(4-5-20)7-13-8-19(9-14(13)10-21)16(22)6-15-11-23-12(2)17-15/h11,13-14,20-21H,3-10H2,1-2H3/t13-,14-/m1/s1
• InChIKey: VEQDXMUDQJMIRI-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195421
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.1777987
• LogD (pH = 7.4): -2.7318509
• Log P: -0.8599367
• 摩尔折射率: 91.17 cm^3
• 极化性: 35.254276 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.5
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 8