1-(3,3-dimethyl-4-phenylpyrrolidin-1-yl)-3-methanesulfonylpropan-1-one

• ChemBase编号: 438085
• 分子式: C16H23NO3S
• 平均质量: 309.42372
• 单一同位素质量: 309.1398646
• SMILES: N1(C(=O)CCS(=O)(=O)C)CC(C(C1)(C)C)c1ccccc1
• Canonical SMILES: O=C(N1CC(C(C1)(C)C)c1ccccc1)CCS(=O)(=O)C
• InChI: InChI=1S/C16H23NO3S/c1-16(2)12-17(15(18)9-10-21(3,19)20)11-14(16)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
• InChIKey: CNDXUPLFOYUPMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,3-dimethyl-4-phenylpyrrolidin-1-yl)-3-methanesulfonylpropan-1-one
• IUPAC传统名: 1-(3,3-dimethyl-4-phenylpyrrolidin-1-yl)-3-methanesulfonylpropan-1-one
• 别名: 3,3-dimethyl-1-[3-(methylsulfonyl)propanoyl]-4-phenylpyrrolidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8541708
• LogD (pH = 7.4): 0.854171
• Log P: 0.854171
• 摩尔折射率: 83.8269 cm^3
• 极化性: 33.39949 Å^3
• 极化表面积: 54.45 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: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.1
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 4