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

• ChemBase编号: 508623
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(C(=O)c2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C22H27N3O2/c23-15-17-7-4-5-10-19(17)20(26)24-14-12-22(16-24)11-6-13-25(21(22)27)18-8-2-1-3-9-18/h4-5,7,10,18H,1-3,6,8-9,11-14,16H2
• InChIKey: VGKNOONOFQPFSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}benzonitrile
• IUPAC传统名: 2-{7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}benzonitrile
• 别名: 2-[(7-cyclohexyl-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): 2.878512
• LogD (pH = 7.4): 2.878514
• Log P: 2.878514
• 摩尔折射率: 104.2785 cm^3
• 极化性: 39.798496 Å^3
• 极化表面积: 64.41 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: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.64
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 2