4-(2-methoxy-5-methylbenzenesulfonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 660286
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(N1CC2(N(CC1)C)CCC(=O)NCC2)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCN(C2(C1)CCNC(=O)CC2)C)C
• InChI: InChI=1S/C18H27N3O4S/c1-14-4-5-15(25-3)16(12-14)26(23,24)21-11-10-20(2)18(13-21)7-6-17(22)19-9-8-18/h4-5,12H,6-11,13H2,1-3H3,(H,19,22)
• InChIKey: AMRBEZDFZBTGES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxy-5-methylbenzenesulfonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(2-methoxy-5-methylbenzenesulfonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(2-methoxy-5-methylphenyl)sulfonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 13.717281
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0103006
• LogD (pH = 7.4): 0.3694353
• Log P: 0.5218597
• 摩尔折射率: 100.2779 cm^3
• 极化性: 39.614902 Å^3
• 极化表面积: 78.95 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: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -3.07
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2