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

• ChemBase编号: 638935
• 分子式: C13H17NO2S
• 平均质量: 251.34458
• 单一同位素质量: 251.09799979
• SMILES: N1(C(=O)c2sccc2)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)C(=O)c1cccs1
• InChI: InChI=1S/C13H17NO2S/c1-9-7-14(8-13(9,16)10-4-5-10)12(15)11-3-2-6-17-11/h2-3,6,9-10,16H,4-5,7-8H2,1H3/t9-,13+/m1/s1
• InChIKey: CQEIDSAAJNATNF-RNCFNFMXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-4-methyl-1-(thiophene-2-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-4-methyl-1-(thiophene-2-carbonyl)pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-(2-thienylcarbonyl)-3-pyrrolidinol

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): 1.625889
• LogD (pH = 7.4): 1.625889
• Log P: 1.6258891
• 摩尔折射率: 66.9266 cm^3
• 极化性: 25.754623 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: 1.02
• LOG S: -1.91
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2