2-({2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}methyl)benzonitrile

• ChemBase编号: 526334
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: C1(=O)N(Cc2c(C#N)cccc2)CC2(O1)CCNCC2
• Canonical SMILES: N#Cc1ccccc1CN1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C15H17N3O2/c16-9-12-3-1-2-4-13(12)10-18-11-15(20-14(18)19)5-7-17-8-6-15/h1-4,17H,5-8,10-11H2
• InChIKey: IQNFCQXKSYDFGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1842225
• LogD (pH = 7.4): -1.2466363
• Log P: 1.0129262
• 摩尔折射率: 74.2941 cm^3
• 极化性: 28.862547 Å^3
• 极化表面积: 65.36 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -1.67
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 2