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

• ChemBase编号: 645642
• 分子式: C15H24N2O2S
• 平均质量: 296.42826
• 单一同位素质量: 296.15584902
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CC([C@](C1)(O)C)(C)C
• Canonical SMILES: CC(c1sc(c(n1)C)C(=O)N1C[C@](C(C1)(C)C)(C)O)C
• InChI: InChI=1S/C15H24N2O2S/c1-9(2)12-16-10(3)11(20-12)13(18)17-7-14(4,5)15(6,19)8-17/h9,19H,7-8H2,1-6H3/t15-/m0/s1
• InChIKey: CTPXLYOVWMNOMH-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.157386
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0707242
• LogD (pH = 7.4): 2.0707784
• Log P: 2.070779
• 摩尔折射率: 80.4123 cm^3
• 极化性: 30.96738 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 1.1
• LOG S: -2.3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2