2-methoxy-4-{2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}pyridine-3-carbonitrile

• ChemBase编号: 690251
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(c(N2CCC3(CN(C(=O)C3)C)CC2)ccnc1OC)C#N
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCC2(CC1)CC(=O)N(C2)C
• InChI: InChI=1S/C16H20N4O2/c1-19-11-16(9-14(19)21)4-7-20(8-5-16)13-3-6-18-15(22-2)12(13)10-17/h3,6H,4-5,7-9,11H2,1-2H3
• InChIKey: HCQCNKRVHVBFBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-{2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-{2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}pyridine-3-carbonitrile
• 别名: 2-methoxy-4-(2-methyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5944078
• LogD (pH = 7.4): 0.5964483
• Log P: 0.59647435
• 摩尔折射率: 83.3891 cm^3
• 极化性: 31.27119 Å^3
• 极化表面积: 69.46 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: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.0
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 2