(3R)-1-(5-ethylthiophene-2-carbonyl)-3,4,4-trimethylpyrrolidin-3-ol

• ChemBase编号: 630689
• 分子式: C14H21NO2S
• 平均质量: 267.38704
• 单一同位素质量: 267.12929992
• SMILES: N1(C(=O)c2sc(cc2)CC)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: CCc1ccc(s1)C(=O)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C14H21NO2S/c1-5-10-6-7-11(18-10)12(16)15-8-13(2,3)14(4,17)9-15/h6-7,17H,5,8-9H2,1-4H3/t14-/m0/s1
• InChIKey: FCJAKSJHCYDNBG-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-(5-ethylthiophene-2-carbonyl)-3,4,4-trimethylpyrrolidin-3-ol
• IUPAC传统名: (3R)-1-(5-ethylthiophene-2-carbonyl)-3,4,4-trimethylpyrrolidin-3-ol
• 别名: (3R)-1-[(5-ethyl-2-thienyl)carbonyl]-3,4,4-trimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.157388
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7849007
• LogD (pH = 7.4): 2.7849007
• Log P: 2.7849007
• 摩尔折射率: 73.6564 cm^3
• 极化性: 28.229439 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.02
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2