2-{1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decane-8-carbonyl}benzonitrile

• ChemBase编号: 838850
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(C(=O)c1c(C#N)cccc1)CC2)C
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCC2(CC1)CC(C(=O)N2C)c1ccccc1
• InChI: InChI=1S/C23H23N3O2/c1-25-21(27)20(17-7-3-2-4-8-17)15-23(25)11-13-26(14-12-23)22(28)19-10-6-5-9-18(19)16-24/h2-10,20H,11-15H2,1H3
• InChIKey: WHTPAXSWFWCKER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decane-8-carbonyl}benzonitrile
• IUPAC传统名: 2-{1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decane-8-carbonyl}benzonitrile
• 别名: 2-[(1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)carbonyl]benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2085967
• LogD (pH = 7.4): 2.2085967
• Log P: 2.2085967
• 摩尔折射率: 107.8281 cm^3
• 极化性: 40.90865 Å^3
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.2
• LOG S: -3.21
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 2