9-(2-ethoxy-5-methylbenzenesulfonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 623547
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)OCC)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: CCOc1ccc(cc1S(=O)(=O)N1CCC2(CC1)NCCNC2=O)C
• InChI: InChI=1S/C17H25N3O4S/c1-3-24-14-5-4-13(2)12-15(14)25(22,23)20-10-6-17(7-11-20)16(21)18-8-9-19-17/h4-5,12,19H,3,6-11H2,1-2H3,(H,18,21)
• InChIKey: QVNCXBZMSYRHER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-ethoxy-5-methylbenzenesulfonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-(2-ethoxy-5-methylbenzenesulfonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[(2-ethoxy-5-methylphenyl)sulfonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.156129
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3550087
• LogD (pH = 7.4): 0.12459218
• Log P: 0.33428395
• 摩尔折射率: 95.293 cm^3
• 极化性: 37.780945 Å^3
• 极化表面积: 87.74 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: 5
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.97
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3