4-({3-oxo-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-9-yl}methyl)benzonitrile

• ChemBase编号: 397985
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ccc(C#N)cc1)CC2)CCc1ncccc1
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C24H28N4O/c25-17-20-4-6-21(7-5-20)18-27-15-11-24(12-16-27)10-8-23(29)28(19-24)14-9-22-3-1-2-13-26-22/h1-7,13H,8-12,14-16,18-19H2
• InChIKey: KIDLPIBKESBAHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-oxo-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-9-yl}methyl)benzonitrile
• IUPAC传统名: 4-({3-oxo-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-9-yl}methyl)benzonitrile
• 别名: 4-{[3-oxo-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undec-9-yl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.52465636
• LogD (pH = 7.4): 1.2476324
• Log P: 2.4805675
• 摩尔折射率: 114.1173 cm^3
• 极化性: 44.234066 Å^3
• 极化表面积: 60.23 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: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.78
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 5