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

• ChemBase编号: 472953
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(cn(c(c1)C#N)CC)CN1CCC2(CN(C(=O)C2)C)CC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCC2(CC1)CC(=O)N(C2)C
• InChI: InChI=1S/C17H24N4O/c1-3-21-12-14(8-15(21)10-18)11-20-6-4-17(5-7-20)9-16(22)19(2)13-17/h8,12H,3-7,9,11,13H2,1-2H3
• InChIKey: BVCURUPWOPNQIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-({2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-({2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-[(2-methyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)methyl]-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): -1.9123532
• LogD (pH = 7.4): -0.1398108
• Log P: 0.7910827
• 摩尔折射率: 87.165 cm^3
• 极化性: 33.16141 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: 0.81
• LOG S: -2.35
• 极化表面积: 52.27 Å^2
• 可自由旋转的化学键: 3