6-[2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-2,4-dimethylpyridine-3-carbonitrile

• ChemBase编号: 438989
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(nc(c(c(c1)C)C#N)C)N1CCC2(CN(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CCC1=O)CCN(CC2)c1cc(C)c(c(n1)C)C#N
• InChI: InChI=1S/C21H30N4O2/c1-16-13-19(23-17(2)18(16)14-22)24-10-7-21(8-11-24)6-5-20(26)25(15-21)9-4-12-27-3/h13H,4-12,15H2,1-3H3
• InChIKey: OWDNPUFXENUCSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-2,4-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 6-[2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-2,4-dimethylpyridine-3-carbonitrile
• 别名: 6-[2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undec-9-yl]-2,4-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8128293
• LogD (pH = 7.4): 1.8559116
• Log P: 1.8564901
• 摩尔折射率: 107.0685 cm^3
• 极化性: 40.319473 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: 2.5
• LOG S: -4.3
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 5