6-methyl-2-{6-oxo-7-propyl-2,7-diazaspiro[4.5]decan-2-yl}pyridine-3-carbonitrile

• ChemBase编号: 673137
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: C12(C(=O)N(CCC2)CCC)CN(c2c(C#N)ccc(n2)C)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)c1nc(C)ccc1C#N
• InChI: InChI=1S/C18H24N4O/c1-3-9-21-10-4-7-18(17(21)23)8-11-22(13-18)16-15(12-19)6-5-14(2)20-16/h5-6H,3-4,7-11,13H2,1-2H3
• InChIKey: DRACTIAJVZASDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{6-oxo-7-propyl-2,7-diazaspiro[4.5]decan-2-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-2-{6-oxo-7-propyl-2,7-diazaspiro[4.5]decan-2-yl}pyridine-3-carbonitrile
• 别名: 6-methyl-2-(6-oxo-7-propyl-2,7-diazaspiro[4.5]dec-2-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2720158
• LogD (pH = 7.4): 2.2767203
• Log P: 2.2767806
• 摩尔折射率: 90.8418 cm^3
• 极化性: 34.1764 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: 2.35
• LOG S: -3.75
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3