2-[2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-5,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 326139
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(nc(c(cc1C#N)C)C)N1CCC2(CN(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CCN(CC2)c2nc(C)c(cc2C#N)C)CCC1=O
• InChI: InChI=1S/C21H30N4O2/c1-16-13-18(14-22)20(23-17(16)2)24-10-7-21(8-11-24)6-5-19(26)25(15-21)9-4-12-27-3/h13H,4-12,15H2,1-3H3
• InChIKey: IFVXPXAXYSLGII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-5,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-5,6-dimethylpyridine-3-carbonitrile
• 别名: 2-[2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undec-9-yl]-5,6-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8453643
• LogD (pH = 7.4): 1.8563482
• Log P: 1.8564901
• 摩尔折射率: 107.0685 cm^3
• 极化性: 40.320507 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: 2.26
• LOG S: -4.1
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 5