4-{1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decane-8-carbonyl}benzonitrile

• ChemBase编号: 409434
• 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)c1ccc(C#N)cc1)CC2)C
• Canonical SMILES: CN1C(=O)C(CC21CCN(CC2)C(=O)c1ccc(cc1)C#N)c1ccccc1
• InChI: InChI=1S/C23H23N3O2/c1-25-22(28)20(18-5-3-2-4-6-18)15-23(25)11-13-26(14-12-23)21(27)19-9-7-17(16-24)8-10-19/h2-10,20H,11-15H2,1H3
• InChIKey: XQMZDOJMPOSFIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decane-8-carbonyl}benzonitrile
• IUPAC传统名: 4-{1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decane-8-carbonyl}benzonitrile
• 别名: 4-[(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: 40.90608 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: 1.64
• LOG S: -3.59
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 2