2-[7-(3-methoxypropyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 576319
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CC2(C(=O)N(CCCOC)CCC2)CC1
• Canonical SMILES: COCCCN1CCCC2(C1=O)CCN(C2)c1nc(C)cc(c1C#N)C
• InChI: InChI=1S/C20H28N4O2/c1-15-12-16(2)22-18(17(15)13-21)24-10-7-20(14-24)6-4-8-23(19(20)25)9-5-11-26-3/h12H,4-11,14H2,1-3H3
• InChIKey: UBBRTVTYMJZJHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(3-methoxypropyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[7-(3-methoxypropyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-[7-(3-methoxypropyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.878777
• LogD (pH = 7.4): 1.9232575
• Log P: 1.9238558
• 摩尔折射率: 102.5193 cm^3
• 极化性: 38.481636 Å^3
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.75
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 5