(3R,4R)-3-cyclopropyl-4-methyl-1-(5-methylthiophene-2-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 486878
• 分子式: C14H19NO2S
• 平均质量: 265.37116
• 单一同位素质量: 265.11364985
• SMILES: N1(C(=O)c2sc(cc2)C)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: Cc1ccc(s1)C(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C14H19NO2S/c1-9-7-15(8-14(9,17)11-4-5-11)13(16)12-6-3-10(2)18-12/h3,6,9,11,17H,4-5,7-8H2,1-2H3/t9-,14+/m1/s1
• InChIKey: LCQKRZAVDMUVHQ-OTYXRUKQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-4-methyl-1-(5-methylthiophene-2-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-4-methyl-1-(5-methylthiophene-2-carbonyl)pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-[(5-methyl-2-thienyl)carbonyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.933767
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2717497
• LogD (pH = 7.4): 2.2717497
• Log P: 2.2717497
• 摩尔折射率: 71.9829 cm^3
• 极化性: 27.51034 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: 1.48
• LOG S: -2.4
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2