4,6-dimethyl-2-[9-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-3-carbonitrile

• ChemBase编号: 787143
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CC2(CN(C(=O)CC2)Cc2cnccc2)CCC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1)C
• InChI: InChI=1S/C23H27N5O/c1-17-11-18(2)26-22(20(17)12-24)27-10-4-7-23(15-27)8-6-21(29)28(16-23)14-19-5-3-9-25-13-19/h3,5,9,11,13H,4,6-8,10,14-16H2,1-2H3
• InChIKey: ASPIOJGSNIIWON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-[9-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-3-carbonitrile
• IUPAC传统名: 4,6-dimethyl-2-[9-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-3-carbonitrile
• 别名: 4,6-dimethyl-2-[9-oxo-8-(3-pyridinylmethyl)-2,8-diazaspiro[5.5]undec-2-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3883939
• LogD (pH = 7.4): 2.5045996
• Log P: 2.506214
• 摩尔折射率: 113.4613 cm^3
• 极化性: 42.78996 Å^3
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.94
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 3