9-ethyl-1-methyl-4-phenylmethanesulfonyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 659597
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: S(=O)(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)CC)Cc1ccccc1
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C19H29N3O3S/c1-3-21-12-11-19(10-9-18(21)23)16-22(14-13-20(19)2)26(24,25)15-17-7-5-4-6-8-17/h4-8H,3,9-16H2,1-2H3
• InChIKey: XSPIGKMTBYHRPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-1-methyl-4-phenylmethanesulfonyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-1-methyl-4-phenylmethanesulfonyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(benzylsulfonyl)-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1215746
• LogD (pH = 7.4): 0.3235503
• Log P: 0.5087298
• 摩尔折射率: 103.0062 cm^3
• 极化性: 40.86112 Å^3
• 极化表面积: 60.93 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: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -4.0
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3