7-cyclohexyl-2-(5-methylpyrazine-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 620594
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(C(=O)c2ncc(nc2)C)CC1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C20H28N4O2/c1-15-12-22-17(13-21-15)18(25)23-11-9-20(14-23)8-5-10-24(19(20)26)16-6-3-2-4-7-16/h12-13,16H,2-11,14H2,1H3
• InChIKey: AVLYWRMAVKMZOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-(5-methylpyrazine-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-(5-methylpyrazine-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-[(5-methylpyrazin-2-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.10429
• LogD (pH = 7.4): 1.1042935
• Log P: 1.1042935
• 摩尔折射率: 98.4626 cm^3
• 极化性: 37.963512 Å^3
• 极化表面积: 66.4 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: 1.46
• LOG S: -3.05
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2