2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}pyridine-4-carbonitrile

• ChemBase编号: 350571
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: C12(C(=O)N(CCC2)C)CN(c2nccc(C#N)c2)CC1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C15H18N4O/c1-18-7-2-4-15(14(18)20)5-8-19(11-15)13-9-12(10-16)3-6-17-13/h3,6,9H,2,4-5,7-8,11H2,1H3
• InChIKey: JOIBGOZXOPHSNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}pyridine-4-carbonitrile
• IUPAC传统名: 2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}pyridine-4-carbonitrile
• 别名: 2-(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)isonicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2658911
• LogD (pH = 7.4): 1.2660776
• Log P: 1.26608
• 摩尔折射率: 76.9777 cm^3
• 极化性: 28.73303 Å^3
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.55
• LOG S: -1.91
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 1