2-{8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 489328
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CC2(CN(C(=O)CC2)C2CC2)CCC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCCC2(C1)CCC(=O)N(C2)C1CC1)C
• InChI: InChI=1S/C20H26N4O/c1-14-10-15(2)22-19(17(14)11-21)23-9-3-7-20(12-23)8-6-18(25)24(13-20)16-4-5-16/h10,16H,3-9,12-13H2,1-2H3
• InChIKey: SLLNEBDWDUVHJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-{8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-(8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.419432
• LogD (pH = 7.4): 2.464373
• Log P: 2.464978
• 摩尔折射率: 98.2168 cm^3
• 极化性: 37.053493 Å^3
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.05
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 2