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

• ChemBase编号: 506425
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: N1(C(=O)CCC2(C1)CN(c1nccnc1C)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)c1nccnc1C
• InChI: InChI=1S/C20H26N6O/c1-15-10-24-17(11-23-15)12-26-14-20(6-4-18(26)27)5-3-9-25(13-20)19-16(2)21-7-8-22-19/h7-8,10-11H,3-6,9,12-14H2,1-2H3
• InChIKey: DVELGIZFVLMFBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-methylpyrazin-2-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(3-methylpyrazin-2-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(3-methyl-2-pyrazinyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.08600591
• LogD (pH = 7.4): -0.085808866
• Log P: -0.085806355
• 摩尔折射率: 102.454 cm^3
• 极化性: 39.181416 Å^3
• 极化表面积: 75.11 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: 0.71
• LOG S: -2.48
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3