2-{[9-(2-ethylbutanoyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl}benzonitrile

• ChemBase编号: 433426
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: N1(C(=O)C(CC)CC)CCC2(CC1)CCN(Cc1c(C#N)cccc1)CC2
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)CCN(CC2)Cc1ccccc1C#N)CC
• InChI: InChI=1S/C23H33N3O/c1-3-19(4-2)22(27)26-15-11-23(12-16-26)9-13-25(14-10-23)18-21-8-6-5-7-20(21)17-24/h5-8,19H,3-4,9-16,18H2,1-2H3
• InChIKey: YNOMGJCKOQZTRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[9-(2-ethylbutanoyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[9-(2-ethylbutanoyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl}benzonitrile
• 别名: 2-{[9-(2-ethylbutanoyl)-3,9-diazaspiro[5.5]undec-3-yl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2098539
• LogD (pH = 7.4): 2.9835086
• Log P: 3.8108287
• 摩尔折射率: 110.6875 cm^3
• 极化性: 42.911526 Å^3
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.55
• LOG S: -5.18
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 5