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

• ChemBase编号: 504086
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(C(=O)c1ccc(C#N)cc1)CC2
• Canonical SMILES: CN1CC(CC21CCN(CC2)C(=O)c1ccc(cc1)C#N)c1ccccc1
• InChI: InChI=1S/C23H25N3O/c1-25-17-21(19-5-3-2-4-6-19)15-23(25)11-13-26(14-12-23)22(27)20-9-7-18(16-24)8-10-20/h2-10,21H,11-15,17H2,1H3
• InChIKey: SQOVOUXOQLFGQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane-8-carbonyl}benzonitrile
• IUPAC传统名: 4-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane-8-carbonyl}benzonitrile
• 别名: 4-[(1-methyl-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): -0.4447406
• LogD (pH = 7.4): 0.6776824
• Log P: 2.9824836
• 摩尔折射率: 108.0997 cm^3
• 极化性: 41.16182 Å^3
• 极化表面积: 47.34 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: 2.48
• LOG S: -4.2
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 2