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

• ChemBase编号: 736509
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1cc(C#N)ccc1)CC2)C
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC2(CC1)CC(=O)N(C2)C
• InChI: InChI=1S/C17H21N3O/c1-19-13-17(10-16(19)21)5-7-20(8-6-17)12-15-4-2-3-14(9-15)11-18/h2-4,9H,5-8,10,12-13H2,1H3
• InChIKey: WFPKJJRVTUSKCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)benzonitrile
• IUPAC传统名: 3-({2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)benzonitrile
• 别名: 3-[(2-methyl-3-oxo-2,8-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): -1.5662993
• LogD (pH = 7.4): 0.20041955
• Log P: 1.2107135
• 摩尔折射率: 82.8834 cm^3
• 极化性: 31.847841 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: 1.16
• LOG S: -2.52
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 2