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

• ChemBase编号: 565664
• 分子式: C16H23NO2S
• 平均质量: 293.42432
• 单一同位素质量: 293.14494998
• SMILES: c1(C(=O)N2C[C@]([C@@H](C2)C)(C2CC2)O)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C16H23NO2S/c1-4-13-11(3)20-8-14(13)15(18)17-7-10(2)16(19,9-17)12-5-6-12/h8,10,12,19H,4-7,9H2,1-3H3/t10-,16+/m1/s1
• InChIKey: LLUVUCZQYDJNBU-HWPZZCPQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.933807
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0973003
• LogD (pH = 7.4): 3.0973003
• Log P: 3.0973005
• 摩尔折射率: 81.841 cm^3
• 极化性: 31.093191 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.28
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3