(3S,4R)-1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol

• ChemBase编号: 519576
• 分子式: C16H27N3O2S
• 平均质量: 325.46948
• 单一同位素质量: 325.18239812
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)CC(C)C)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CC[C@@]([C@H](C1)CC(C)C)(C)O)N
• InChI: InChI=1S/C16H27N3O2S/c1-5-12-13(22-15(17)18-12)14(20)19-7-6-16(4,21)11(9-19)8-10(2)3/h10-11,21H,5-9H2,1-4H3,(H2,17,18)/t11-,16+/m0/s1
• InChIKey: MDSHXDBBWXHXOA-MEDUHNTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• 别名: (3S*,4R*)-1-[(2-amino-4-ethyl-1,3-thiazol-5-yl)carbonyl]-3-isobutyl-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.674179
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0018039
• LogD (pH = 7.4): 2.0037913
• Log P: 2.0038168
• 摩尔折射率: 89.8439 cm^3
• 极化性: 34.02717 Å^3
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.59
• LOG S: -2.93
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 4