(3R,4R)-3-cyclobutyl-4-methyl-1-(thiophene-3-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 383388
• 分子式: C14H19NO2S
• 平均质量: 265.37116
• 单一同位素质量: 265.11364985
• SMILES: N1(C(=O)c2cscc2)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)C(=O)c1cscc1
• InChI: InChI=1S/C14H19NO2S/c1-10-7-15(13(16)11-5-6-18-8-11)9-14(10,17)12-3-2-4-12/h5-6,8,10,12,17H,2-4,7,9H2,1H3/t10-,14+/m1/s1
• InChIKey: BLCGQAJYDRRGML-YGRLFVJLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-4-methyl-1-(thiophene-3-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-4-methyl-1-(thiophene-3-carbonyl)pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-(3-thienylcarbonyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.933839
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9380182
• LogD (pH = 7.4): 1.9380181
• Log P: 1.9380182
• 摩尔折射率: 71.7435 cm^3
• 极化性: 27.582878 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: 1.39
• LOG S: -2.32
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2