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

• ChemBase编号: 365943
• 分子式: C18H25NO4S
• 平均质量: 351.4604
• 单一同位素质量: 351.15042929
• SMILES: N1(C(=O)Cc2ccc(S(=O)(=O)C)cc2)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CCC1)C)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H25NO4S/c1-13-11-19(12-18(13,21)15-4-3-5-15)17(20)10-14-6-8-16(9-7-14)24(2,22)23/h6-9,13,15,21H,3-5,10-12H2,1-2H3/t13-,18+/m1/s1
• InChIKey: KZBCOUFIFXWENW-ACJLOTCBSA-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-(4-methanesulfonylphenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(4-methanesulfonylphenyl)ethanone
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-{[4-(methylsulfonyl)phenyl]acetyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.934456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9780502
• LogD (pH = 7.4): 0.9780501
• Log P: 0.97805023
• 摩尔折射率: 92.6927 cm^3
• 极化性: 36.95151 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.23
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 4