N-(4-cyanonaphthalen-1-yl)-7-methyl-2,7-diazaspiro[4.4]nonane-2-carboxamide

• ChemBase编号: 328723
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: C(=O)(N1CC2(CN(CC2)C)CC1)Nc1c2c(c(C#N)cc1)cccc2
• Canonical SMILES: N#Cc1ccc(c2c1cccc2)NC(=O)N1CCC2(C1)CCN(C2)C
• InChI: InChI=1S/C20H22N4O/c1-23-10-8-20(13-23)9-11-24(14-20)19(25)22-18-7-6-15(12-21)16-4-2-3-5-17(16)18/h2-7H,8-11,13-14H2,1H3,(H,22,25)
• InChIKey: QVQUZYFSNTZKHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-cyanonaphthalen-1-yl)-7-methyl-2,7-diazaspiro[4.4]nonane-2-carboxamide
• IUPAC传统名: N-(4-cyanonaphthalen-1-yl)-7-methyl-2,7-diazaspiro[4.4]nonane-2-carboxamide
• 别名: N-(4-cyano-1-naphthyl)-7-methyl-2,7-diazaspiro[4.4]nonane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.534472
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.902353
• LogD (pH = 7.4): 0.7129537
• Log P: 2.2735493
• 摩尔折射率: 99.7435 cm^3
• 极化性: 38.66239 Å^3
• 极化表面积: 59.37 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: 1
• Log P: 2.43
• LOG S: -3.98
• 极化表面积: 59.37 Å^2
• 可自由旋转的化学键: 1