5-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl}pyridine-2-carbonitrile

• ChemBase编号: 590188
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: C(=O)(N1CCC2(CC(CN(C2)C)c2ccccc2)CC1)c1cnc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCC2(CC1)CN(C)CC(C2)c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-26-16-20(18-5-3-2-4-6-18)13-23(17-26)9-11-27(12-10-23)22(28)19-7-8-21(14-24)25-15-19/h2-8,15,20H,9-13,16-17H2,1H3
• InChIKey: XFZVPQRRPCVVKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl}pyridine-2-carbonitrile
• IUPAC传统名: 5-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl}pyridine-2-carbonitrile
• 别名: 5-[(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)carbonyl]-2-pyridinecarbonitrile

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -4.0
• 极化表面积: 60.23 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7174767
• LogD (pH = 7.4): 0.6639622
• Log P: 2.6307325
• 摩尔折射率: 110.2257 cm^3
• 极化性: 42.10483 Å^3
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 2