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

• ChemBase编号: 741585
• 分子式: C16H27N3O3S
• 平均质量: 341.46888
• 单一同位素质量: 341.17731274
• SMILES: c1(nc(sc1)C(C)C)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1csc(n1)C(C)C)C
• InChI: InChI=1S/C16H27N3O3S/c1-11(2)15-17-14(10-23-15)16(22)19-7-12(13(8-19)9-21)6-18(3)4-5-20/h10-13,20-21H,4-9H2,1-3H3/t12-,13-/m1/s1
• InChIKey: DYEGKHPEVOEXLE-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(2-isopropyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]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): -3.152944
• LogD (pH = 7.4): -1.5582671
• Log P: 0.046612065
• 摩尔折射率: 91.5714 cm^3
• 极化性: 35.061096 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: -1.23
• LOG S: -1.95
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7