2-{2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-4-carbonitrile

• ChemBase编号: 477570
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: N1(C(=O)CCC2(C1)CCN(c1nccc(C#N)c1)CC2)Cc1ncc(nc1)C
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC2(CC1)CCC(=O)N(C2)Cc1ncc(nc1)C
• InChI: InChI=1S/C21H24N6O/c1-16-12-25-18(13-24-16)14-27-15-21(4-2-20(27)28)5-8-26(9-6-21)19-10-17(11-22)3-7-23-19/h3,7,10,12-13H,2,4-6,8-9,14-15H2,1H3
• InChIKey: IBZFUJOUOINSPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-4-carbonitrile
• IUPAC传统名: 2-{2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-4-carbonitrile
• 别名: 2-{2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undec-9-yl}isonicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7004761
• LogD (pH = 7.4): 0.700682
• Log P: 0.7006846
• 摩尔折射率: 105.895 cm^3
• 极化性: 40.13955 Å^3
• 极化表面积: 86.01 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: 5
• 质子供体: 0
• Log P: 0.44
• LOG S: -2.58
• 极化表面积: 86.01 Å^2
• 可自由旋转的化学键: 3