9-(3-methoxypyrazin-2-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 656787
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: N1(C(=O)CCC2(C1)CCN(c1c(nccn1)OC)CC2)Cc1ncc(nc1)C
• Canonical SMILES: COc1nccnc1N1CCC2(CC1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C20H26N6O2/c1-15-11-24-16(12-23-15)13-26-14-20(4-3-17(26)27)5-9-25(10-6-20)18-19(28-2)22-8-7-21-18/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3
• InChIKey: BLVZOIFBUJJTLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-methoxypyrazin-2-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3-methoxypyrazin-2-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-methoxypyrazin-2-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.06363361
• LogD (pH = 7.4): 0.06370141
• Log P: 0.06370228
• 摩尔折射率: 104.7932 cm^3
• 极化性: 39.959404 Å^3
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.3
• LOG S: -3.1
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 4