2-[8-(2-methoxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 616709
• 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(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)c2nc(C)cc(c2C#N)C)CCC1=O
• InChI: InChI=1S/C20H28N4O2/c1-15-11-16(2)22-19(17(15)12-21)24-8-4-6-20(14-24)7-5-18(25)23(13-20)9-10-26-3/h11H,4-10,13-14H2,1-3H3
• InChIKey: DALMQXZMAMPOLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[8-(2-methoxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[8-(2-methoxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-[8-(2-methoxyethyl)-9-oxo-2,8-diazaspiro[5.5]undec-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): 1.906892
• LogD (pH = 7.4): 1.951833
• Log P: 1.9524379
• 摩尔折射率: 102.0491 cm^3
• 极化性: 38.48165 Å^3
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.88
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 4