(3R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-3,4,4-trimethylpyrrolidin-3-ol

• ChemBase编号: 680576
• 分子式: C15H23NO2S
• 平均质量: 281.41362
• 单一同位素质量: 281.14494998
• SMILES: c1(C(=O)N2CC([C@](C2)(O)C)(C)C)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C15H23NO2S/c1-6-11-10(2)19-7-12(11)13(17)16-8-14(3,4)15(5,18)9-16/h7,18H,6,8-9H2,1-5H3/t15-/m0/s1
• InChIKey: PQIBWKCLMGNLKV-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.157427
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1658826
• LogD (pH = 7.4): 3.1658826
• Log P: 3.1658828
• 摩尔折射率: 78.9905 cm^3
• 极化性: 29.977842 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: 2.45
• LOG S: -3.35
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2