9-ethyl-1-methyl-4-(3-methylbenzenesulfonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 789098
• 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)c1cc(ccc1)C
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)S(=O)(=O)c1cccc(c1)C
• InChI: InChI=1S/C19H29N3O3S/c1-4-21-11-10-19(9-8-18(21)23)15-22(13-12-20(19)3)26(24,25)17-7-5-6-16(2)14-17/h5-7,14H,4,8-13,15H2,1-3H3
• InChIKey: YFZISRSFPRXYJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-1-methyl-4-(3-methylbenzenesulfonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-1-methyl-4-(3-methylbenzenesulfonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-1-methyl-4-[(3-methylphenyl)sulfonyl]-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): -0.1904384
• LogD (pH = 7.4): 1.1311241
• Log P: 1.260015
• 摩尔折射率: 103.46 cm^3
• 极化性: 40.750664 Å^3
• 极化表面积: 60.93 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: 2.94
• LOG S: -4.48
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2