4-({2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)-1,5-dimethyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 645918
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)Cc1cc(n(c1C)C)C#N
• InChI: InChI=1S/C18H26N4O/c1-4-22-13-18(10-17(22)23)5-7-21(8-6-18)12-15-9-16(11-19)20(3)14(15)2/h9H,4-8,10,12-13H2,1-3H3
• InChIKey: RTVREEKBVVPICZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)-1,5-dimethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-({2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)-1,5-dimethylpyrrole-2-carbonitrile
• 别名: 4-[(2-ethyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)methyl]-1,5-dimethyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9452145
• LogD (pH = 7.4): -0.20871627
• Log P: 0.99064404
• 摩尔折射率: 92.3147 cm^3
• 极化性: 34.924873 Å^3
• 极化表面积: 52.27 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: 3
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.84
• 极化表面积: 52.27 Å^2
• 可自由旋转的化学键: 3