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

• ChemBase编号: 607656
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ccc(C#N)cc1)CC2)Cc1ncccc1
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C23H26N4O/c24-15-19-4-6-20(7-5-19)16-26-13-10-23(11-14-26)9-8-22(28)27(18-23)17-21-3-1-2-12-25-21/h1-7,12H,8-11,13-14,16-18H2
• InChIKey: JEYVOWHGSBMQHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-oxo-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl}benzonitrile
• IUPAC传统名: 4-{[3-oxo-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl}benzonitrile
• 别名: 4-{[3-oxo-2-(pyridin-2-ylmethyl)-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): -0.73538244
• LogD (pH = 7.4): 1.0109768
• Log P: 2.2435546
• 摩尔折射率: 109.4179 cm^3
• 极化性: 42.38854 Å^3
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.21
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 4