3,4,4-trimethyl-1-(5-methyl-4-phenylthiophene-3-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 527285
• 分子式: C19H23NO2S
• 平均质量: 329.45642
• 单一同位素质量: 329.14494998
• SMILES: c1(C(=O)N2CC(C(C2)(O)C)(C)C)c(c(sc1)C)c1ccccc1
• Canonical SMILES: O=C(c1csc(c1c1ccccc1)C)N1CC(C(C1)(C)C)(C)O
• InChI: InChI=1S/C19H23NO2S/c1-13-16(14-8-6-5-7-9-14)15(10-23-13)17(21)20-11-18(2,3)19(4,22)12-20/h5-10,22H,11-12H2,1-4H3
• InChIKey: UNQXEYBYXXZSON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,4-trimethyl-1-(5-methyl-4-phenylthiophene-3-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: 3,4,4-trimethyl-1-(5-methyl-4-phenylthiophene-3-carbonyl)pyrrolidin-3-ol
• 别名: 3,4,4-trimethyl-1-[(5-methyl-4-phenyl-3-thienyl)carbonyl]pyrrolidin-3-ol

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): 3.8551178
• LogD (pH = 7.4): 3.855118
• Log P: 3.855118
• 摩尔折射率: 94.4845 cm^3
• 极化性: 37.31397 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: 2.91
• LOG S: -4.09
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2