2-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-5,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 670517
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(N2CC3(C(=O)N(CC4CCC4)CCC3)CC2)nc(c(cc1C#N)C)C
• Canonical SMILES: N#Cc1cc(C)c(nc1N1CCC2(C1)CCCN(C2=O)CC1CCC1)C
• InChI: InChI=1S/C21H28N4O/c1-15-11-18(12-22)19(23-16(15)2)25-10-8-21(14-25)7-4-9-24(20(21)26)13-17-5-3-6-17/h11,17H,3-10,13-14H2,1-2H3
• InChIKey: IHBLYNYXDBUJSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-5,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-5,6-dimethylpyridine-3-carbonitrile
• 别名: 2-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-5,6-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.125147
• LogD (pH = 7.4): 3.1358788
• Log P: 3.1360176
• 摩尔折射率: 103.1534 cm^3
• 极化性: 38.89401 Å^3
• 极化表面积: 60.23 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: 3.21
• LOG S: -4.78
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3