4-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}benzonitrile

• ChemBase编号: 863931
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)c2ccc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C17H19N3O2/c1-19-9-2-7-17(16(19)22)8-10-20(12-17)15(21)14-5-3-13(11-18)4-6-14/h3-6H,2,7-10,12H2,1H3
• InChIKey: GPVRGVOSYGEAIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}benzonitrile
• IUPAC传统名: 4-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}benzonitrile
• 别名: 4-[(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)carbonyl]benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0792431
• LogD (pH = 7.4): 1.0792434
• Log P: 1.0792434
• 摩尔折射率: 83.2643 cm^3
• 极化性: 31.326805 Å^3
• 极化表面积: 64.41 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: 3
• 质子供体: 0
• Log P: 0.16
• LOG S: -3.08
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 1