8-(hex-5-en-1-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 543714
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: N1(C(=O)CCC2(C1)CN(CCC2)CCCCC=C)Cc1ncc(nc1)C
• Canonical SMILES: C=CCCCCN1CCCC2(C1)CCC(=O)N(C2)Cc1ncc(nc1)C
• InChI: InChI=1S/C21H32N4O/c1-3-4-5-6-11-24-12-7-9-21(16-24)10-8-20(26)25(17-21)15-19-14-22-18(2)13-23-19/h3,13-14H,1,4-12,15-17H2,2H3
• InChIKey: CDAPYCUVWAWGLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(hex-5-en-1-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(hex-5-en-1-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(5-hexen-1-yl)-2-[(5-methyl-2-pyrazinyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7655966
• LogD (pH = 7.4): -0.55613637
• Log P: 1.641639
• 摩尔折射率: 104.484 cm^3
• 极化性: 40.80121 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.92
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7