(3R,4R)-3-cyclopropyl-4-methyl-1-(5-methylthiophene-3-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 566883
• 分子式: C14H19NO2S
• 平均质量: 265.37116
• 单一同位素质量: 265.11364985
• SMILES: N1(C(=O)c2cc(sc2)C)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: Cc1scc(c1)C(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C14H19NO2S/c1-9-6-15(8-14(9,17)12-3-4-12)13(16)11-5-10(2)18-7-11/h5,7,9,12,17H,3-4,6,8H2,1-2H3/t9-,14+/m1/s1
• InChIKey: AJMDURWNTVYDJV-OTYXRUKQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-4-methyl-1-(5-methylthiophene-3-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-4-methyl-1-(5-methylthiophene-3-carbonyl)pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-[(5-methyl-3-thienyl)carbonyl]-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): 2.1393104
• LogD (pH = 7.4): 2.1393104
• Log P: 2.1393104
• 摩尔折射率: 72.1988 cm^3
• 极化性: 27.504984 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: 1.28
• LOG S: -2.23
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2