1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(thiophen-2-yl)ethan-1-one

• ChemBase编号: 670955
• 分子式: C15H21NO2S
• 平均质量: 279.39774
• 单一同位素质量: 279.12929992
• SMILES: N1(C(=O)Cc2sccc2)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CCC1)C)Cc1cccs1
• InChI: InChI=1S/C15H21NO2S/c1-11-9-16(10-15(11,18)12-4-2-5-12)14(17)8-13-6-3-7-19-13/h3,6-7,11-12,18H,2,4-5,8-10H2,1H3/t11-,15+/m1/s1
• InChIKey: SLMUYEKFQWIXEJ-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(thiophen-2-yl)ethanone
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-(2-thienylacetyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.934457
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.050623
• LogD (pH = 7.4): 2.050623
• Log P: 2.0506232
• 摩尔折射率: 75.579 cm^3
• 极化性: 29.618174 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: 1.95
• LOG S: -2.9
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3