4-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl}-2,2-diphenylbutanenitrile

• ChemBase编号: 659491
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: C1(=O)N(CC2(O1)CN(CCC(C#N)(c1ccccc1)c1ccccc1)CC2)C
• Canonical SMILES: N#CC(c1ccccc1)(c1ccccc1)CCN1CCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C23H25N3O2/c1-25-17-22(28-21(25)27)12-14-26(18-22)15-13-23(16-24,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11H,12-15,17-18H2,1H3
• InChIKey: GYLOHHXYNKNHDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl}-2,2-diphenylbutanenitrile
• IUPAC传统名: 4-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl}-2,2-diphenylbutanenitrile
• 别名: 4-(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]non-7-yl)-2,2-diphenylbutanenitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3704312
• LogD (pH = 7.4): 2.132555
• Log P: 3.1836598
• 摩尔折射率: 118.6674 cm^3
• 极化性: 41.98556 Å^3
• 极化表面积: 56.57 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: 3.54
• LOG S: -4.22
• 极化表面积: 56.57 Å^2
• 可自由旋转的化学键: 5