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

• ChemBase编号: 381639
• 分子式: C17H29N3O3S
• 平均质量: 355.49546
• 单一同位素质量: 355.1929628
• SMILES: c1(sc(nc1C)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)c1sc(nc1C)C(C)C)C
• InChI: InChI=1S/C17H29N3O3S/c1-11(2)16-18-12(3)15(24-16)17(23)20-8-13(14(9-20)10-22)7-19(4)5-6-21/h11,13-14,21-22H,5-10H2,1-4H3/t13-,14-/m1/s1
• InChIKey: YDBWSJIRUCSJLK-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[(2-isopropyl-4-methyl-1,3-thiazol-5-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): -3.2750382
• LogD (pH = 7.4): -1.6803086
• Log P: -0.07542867
• 摩尔折射率: 96.319 cm^3
• 极化性: 36.816708 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: -0.77
• LOG S: -2.44
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7