9-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 405690
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(c1c(c(c(cc1C)OC)C)C)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: COc1cc(C)c(c(c1C)C)S(=O)(=O)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C18H27N3O4S/c1-12-11-15(25-4)13(2)14(3)16(12)26(23,24)21-9-5-18(6-10-21)17(22)19-7-8-20-18/h11,20H,5-10H2,1-4H3,(H,19,22)
• InChIKey: VTZHCCBFGPYUIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.478396
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6849866
• LogD (pH = 7.4): 0.79474026
• Log P: 1.0043188
• 摩尔折射率: 100.6268 cm^3
• 极化性: 39.466766 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 2.27
• LOG S: -3.92
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 2