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

• ChemBase编号: 538420
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CC2(CN(C(=O)CC2)C(C)C)CCC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCCC2(C1)CCC(=O)N(C2)C(C)C)C
• InChI: InChI=1S/C20H28N4O/c1-14(2)24-13-20(8-6-18(24)25)7-5-9-23(12-20)19-17(11-21)15(3)10-16(4)22-19/h10,14H,5-9,12-13H2,1-4H3
• InChIKey: VLBRUDCEZJNNQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-[9-oxo-8-(propan-2-yl)-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-{8-isopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-(8-isopropyl-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): 2.7272503
• LogD (pH = 7.4): 2.7721915
• Log P: 2.7727964
• 摩尔折射率: 100.173 cm^3
• 极化性: 37.78043 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: 2.99
• LOG S: -4.5
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 2