(3R)-3,4,4-trimethyl-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 372379
• 分子式: C13H21N3O2S
• 平均质量: 283.38974
• 单一同位素质量: 283.13544793
• SMILES: c1(C(=O)N2CC([C@](C2)(O)C)(C)C)c(nc(s1)NC)C
• Canonical SMILES: CNc1sc(c(n1)C)C(=O)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C13H21N3O2S/c1-8-9(19-11(14-5)15-8)10(17)16-6-12(2,3)13(4,18)7-16/h18H,6-7H2,1-5H3,(H,14,15)/t13-/m0/s1
• InChIKey: MVYDAMNYYZZTIW-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3,4,4-trimethyl-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3R)-3,4,4-trimethyl-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]pyrrolidin-3-ol
• 别名: (3R)-3,4,4-trimethyl-1-{[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]carbonyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.148429
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.86103183
• LogD (pH = 7.4): 0.861218
• Log P: 0.8612204
• 摩尔折射率: 76.4373 cm^3
• 极化性: 28.532457 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.31
• LOG S: -2.31
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2