9-(4-methanesulfonylbenzoyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 527547
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CCC3(CN(C(=O)CC3)C)CC2)cc1)C
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)C(=O)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H24N2O4S/c1-19-13-18(8-7-16(19)21)9-11-20(12-10-18)17(22)14-3-5-15(6-4-14)25(2,23)24/h3-6H,7-13H2,1-2H3
• InChIKey: FCDOQCHDUBXNLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-methanesulfonylbenzoyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(4-methanesulfonylbenzoyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-[4-(methylsulfonyl)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 19.669691
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0039100903
• LogD (pH = 7.4): -0.003909876
• Log P: -0.0039098733
• 摩尔折射率: 96.0955 cm^3
• 极化性: 37.35006 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: -0.63
• LOG S: -2.63
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 2