2-[(5-methylpyrazin-2-yl)methyl]-8-(pent-4-enoyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 547321
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCC=C)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: C=CCCC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C20H28N4O2/c1-3-4-6-18(25)23-10-5-8-20(14-23)9-7-19(26)24(15-20)13-17-12-21-16(2)11-22-17/h3,11-12H,1,4-10,13-15H2,2H3
• InChIKey: GACRWHGESPTBCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(pent-4-enoyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(pent-4-enoyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methyl-2-pyrazinyl)methyl]-8-(4-pentenoyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 极化性: 38.64521 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24515422
• LogD (pH = 7.4): 0.24516992
• Log P: 0.24517012
• 摩尔折射率: 99.5085 cm^3

Provided by Chembridge

• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.6