2-({7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl}methyl)benzonitrile

• ChemBase编号: 527627
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: C12(C(=O)NCCCN1C)CCN(Cc1c(C#N)cccc1)CC2
• Canonical SMILES: N#Cc1ccccc1CN1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C18H24N4O/c1-21-10-4-9-20-17(23)18(21)7-11-22(12-8-18)14-16-6-3-2-5-15(16)13-19/h2-3,5-6H,4,7-12,14H2,1H3,(H,20,23)
• InChIKey: KWAVOJOHMBMCQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl}methyl)benzonitrile
• IUPAC传统名: 2-({7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl}methyl)benzonitrile
• 别名: 2-[(7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodec-3-yl)methyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 13.315334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5219269
• LogD (pH = 7.4): -0.29955548
• Log P: 0.8088436
• 摩尔折射率: 91.5131 cm^3
• 极化性: 35.21721 Å^3
• 极化表面积: 59.37 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: 1
• Log P: 0.67
• LOG S: -2.32
• 极化表面积: 59.37 Å^2
• 可自由旋转的化学键: 2