4-(3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl)-1λ6-thiane-1,1-dione

• ChemBase编号: 754820
• 分子式: C18H25NO3S
• 平均质量: 335.461
• 单一同位素质量: 335.15551467
• SMILES: N1(C(=O)C2CCS(=O)(=O)CC2)CC(C(C1)(C)C)c1ccccc1
• Canonical SMILES: O=C(N1CC(C(C1)(C)C)c1ccccc1)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C18H25NO3S/c1-18(2)13-19(12-16(18)14-6-4-3-5-7-14)17(20)15-8-10-23(21,22)11-9-15/h3-7,15-16H,8-13H2,1-2H3
• InChIKey: BXRVNKVQIFZDDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl)-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-(3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl)-1λ^6-thiane-1,1-dione
• 别名: 1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-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): 1.3644735
• LogD (pH = 7.4): 1.3644748
• Log P: 1.3644748
• 摩尔折射率: 91.3418 cm^3
• 极化性: 36.35301 Å^3
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.37
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 2