4-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decane-7-carbonyl}benzonitrile

• ChemBase编号: 432261
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)c1ccc(C#N)cc1)CCC2)C
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C16H17N3O3/c1-18-10-16(22-15(18)21)7-2-8-19(11-16)14(20)13-5-3-12(9-17)4-6-13/h3-6H,2,7-8,10-11H2,1H3
• InChIKey: MFFZQTKCDUIRES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decane-7-carbonyl}benzonitrile
• IUPAC传统名: 4-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decane-7-carbonyl}benzonitrile
• 别名: 4-[(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]dec-7-yl)carbonyl]benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2099726
• LogD (pH = 7.4): 1.2099727
• Log P: 1.2099727
• 摩尔折射率: 79.6971 cm^3
• 极化性: 30.211245 Å^3
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.17
• LOG S: -3.1
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 1