2-(4-methanesulfonylbenzoyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 503616
• 分子式: C17H22N2O4S
• 平均质量: 350.43258
• 单一同位素质量: 350.13002819
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)c2ccc(S(=O)(=O)C)cc2)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C17H22N2O4S/c1-18-10-3-8-17(16(18)21)9-11-19(12-17)15(20)13-4-6-14(7-5-13)24(2,22)23/h4-7H,3,8-12H2,1-2H3
• InChIKey: IAMVECSXJDPAQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methanesulfonylbenzoyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(4-methanesulfonylbenzoyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[4-(methylsulfonyl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 19.669676
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.06345551
• LogD (pH = 7.4): 0.06345582
• Log P: 0.06345583
• 摩尔折射率: 91.5463 cm^3
• 极化性: 35.517536 Å^3
• 极化表面积: 74.76 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: 4
• 质子供体: 0
• Log P: -0.76
• LOG S: -2.42
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 2