4-[2-(3,3-dimethyl-4-phenylpyrrolidin-1-yl)-2-oxoethyl]-1λ6-thiane-1,1-dione

• ChemBase编号: 822882
• 分子式: C19H27NO3S
• 平均质量: 349.48758
• 单一同位素质量: 349.17116473
• SMILES: S1(=O)(=O)CCC(CC(=O)N2CC(C(C2)(C)C)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CC(C(C1)(C)C)c1ccccc1)CC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C19H27NO3S/c1-19(2)14-20(13-17(19)16-6-4-3-5-7-16)18(21)12-15-8-10-24(22,23)11-9-15/h3-7,15,17H,8-14H2,1-2H3
• InChIKey: IGEPVYKTJVRSAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3,3-dimethyl-4-phenylpyrrolidin-1-yl)-2-oxoethyl]-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-[2-(3,3-dimethyl-4-phenylpyrrolidin-1-yl)-2-oxoethyl]-1λ^6-thiane-1,1-dione
• 别名: 1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)acetyl]-3,3-dimethyl-4-phenylpyrrolidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5530751
• LogD (pH = 7.4): 1.5530763
• Log P: 1.5530763
• 摩尔折射率: 95.9169 cm^3
• 极化性: 38.192642 Å^3
• 极化表面积: 54.45 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: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.65
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 3