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

• ChemBase编号: 541261
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cc(C#N)ccc1)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)Cc1cccc(c1)C#N
• InChI: InChI=1S/C17H21N3O2/c1-2-20-13-17(22-16(20)21)6-8-19(9-7-17)12-15-5-3-4-14(10-15)11-18/h3-5,10H,2,6-9,12-13H2,1H3
• InChIKey: KIXIIAUCPDDZGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.709046
• LogD (pH = 7.4): 1.0544857
• Log P: 1.7527821
• 摩尔折射率: 84.3374 cm^3
• 极化性: 32.54089 Å^3
• 极化表面积: 56.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.31
• 极化表面积: 56.57 Å^2
• 可自由旋转的化学键: 3