2-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-3-carbonitrile

• ChemBase编号: 605694
• 分子式: C23H28N4
• 平均质量: 360.49522
• 单一同位素质量: 360.23139692
• SMILES: c1(N2CCC3(CC(CN(C3)CC)c3ccccc3)CC2)c(C#N)cccn1
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)c1ncccc1C#N)c1ccccc1
• InChI: InChI=1S/C23H28N4/c1-2-26-17-21(19-7-4-3-5-8-19)15-23(18-26)10-13-27(14-11-23)22-20(16-24)9-6-12-25-22/h3-9,12,21H,2,10-11,13-15,17-18H2,1H3
• InChIKey: XPDUWLRSZUOANC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-3-carbonitrile
• 别名: 2-(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5684473
• LogD (pH = 7.4): 1.6393609
• Log P: 4.0061994
• 摩尔折射率: 111.2166 cm^3
• 极化性: 42.27352 Å^3
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.28
• LOG S: -4.74
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 3