1,9-dimethyl-4-[(4-methylpiperidin-1-yl)sulfonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 494811
• 分子式: C17H32N4O3S
• 平均质量: 372.52598
• 单一同位素质量: 372.2195119
• SMILES: S(=O)(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)C)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)S(=O)(=O)N1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C17H32N4O3S/c1-15-5-9-20(10-6-15)25(23,24)21-13-12-19(3)17(14-21)7-4-16(22)18(2)11-8-17/h15H,4-14H2,1-3H3
• InChIKey: ZYXBWNZQLAVVRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-[(4-methylpiperidin-1-yl)sulfonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-(4-methylpiperidin-1-ylsulfonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-[(4-methylpiperidin-1-yl)sulfonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1842346
• LogD (pH = 7.4): -0.7665502
• Log P: -0.5960575
• 摩尔折射率: 98.7799 cm^3
• 极化性: 39.456455 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.07
• LOG S: -3.29
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 0