1-[(3R)-3-cyclopropyl-3-hydroxy-4,4-dimethylpyrrolidin-1-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 424714
• 分子式: C12H21NO2S
• 平均质量: 243.36564
• 单一同位素质量: 243.12929992
• SMILES: N1(C[C@](C(C1)(C)C)(C1CC1)O)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1C[C@@](C(C1)(C)C)(O)C1CC1
• InChI: InChI=1S/C12H21NO2S/c1-11(2)7-13(10(14)6-16-3)8-12(11,15)9-4-5-9/h9,15H,4-8H2,1-3H3/t12-/m1/s1
• InChIKey: KZFCRKVJUNFFNM-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R)-3-cyclopropyl-3-hydroxy-4,4-dimethylpyrrolidin-1-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(3R)-3-cyclopropyl-3-hydroxy-4,4-dimethylpyrrolidin-1-yl]-2-(methylsulfanyl)ethanone
• 别名: (3R)-3-cyclopropyl-4,4-dimethyl-1-[(methylthio)acetyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.775826
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9647594
• LogD (pH = 7.4): 0.96475923
• Log P: 0.9647594
• 摩尔折射率: 66.1893 cm^3
• 极化性: 26.273235 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: 1.18
• LOG S: -1.98
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3