2-({[(3R,4R)-1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 592524
• 分子式: C16H27N3O3S
• 平均质量: 341.46888
• 单一同位素质量: 341.17731274
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCO)C)c(nc(s1)C)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1sc(nc1CC)C)C
• InChI: InChI=1S/C16H27N3O3S/c1-4-14-15(23-11(2)17-14)16(22)19-8-12(13(9-19)10-21)7-18(3)5-6-20/h12-13,20-21H,4-10H2,1-3H3/t12-,13-/m1/s1
• InChIKey: XDGCJXZYQPGVNI-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)carbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195634
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8180463
• LogD (pH = 7.4): -2.2232952
• Log P: -0.61841494
• 摩尔折射率: 91.7445 cm^3
• 极化性: 34.98454 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: -1.12
• LOG S: -2.04
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7