3-(benzenesulfonyl)-1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]propan-1-one

• ChemBase编号: 824302
• 分子式: C18H25NO4S
• 平均质量: 351.4604
• 单一同位素质量: 351.15042929
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CCC1)O)C(=O)CCS(=O)(=O)c1ccccc1
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CCC1)C)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C18H25NO4S/c1-14-12-19(13-18(14,21)15-6-5-7-15)17(20)10-11-24(22,23)16-8-3-2-4-9-16/h2-4,8-9,14-15,21H,5-7,10-13H2,1H3/t14-,18+/m1/s1
• InChIKey: SQOLEMQCZFHSTQ-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: 3-(benzenesulfonyl)-1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(benzenesulfonyl)-1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]propan-1-one
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-[3-(phenylsulfonyl)propanoyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.93446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2074871
• LogD (pH = 7.4): 1.2074871
• Log P: 1.2074872
• 摩尔折射率: 92.0861 cm^3
• 极化性: 36.95526 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.94
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 5