4-({1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}sulfonyl)benzonitrile

• ChemBase编号: 527720
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)C)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)S(=O)(=O)N1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C18H24N4O3S/c1-20-10-9-18(8-7-17(20)23)14-22(12-11-21(18)2)26(24,25)16-5-3-15(13-19)4-6-16/h3-6H,7-12,14H2,1-2H3
• InChIKey: ODPGSEIRZMZKEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}sulfonyl)benzonitrile
• IUPAC传统名: 4-{1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-ylsulfonyl}benzonitrile
• 别名: 4-[(1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)sulfonyl]benzonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1915146
• LogD (pH = 7.4): 0.12045754
• Log P: 0.24588183
• 摩尔折射率: 99.3918 cm^3
• 极化性: 38.99683 Å^3
• 极化表面积: 84.72 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.79
• 极化表面积: 84.72 Å^2
• 可自由旋转的化学键: 1