2-[(5-methylpyrazin-2-yl)methyl]-8-(6-methylpyridazin-3-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 358016
• 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(c1nnc(cc1)C)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CN1CC2(CCCN(C2)c2ccc(nn2)C)CCC1=O
• InChI: InChI=1S/C20H26N6O/c1-15-4-5-18(24-23-15)25-9-3-7-20(13-25)8-6-19(27)26(14-20)12-17-11-21-16(2)10-22-17/h4-5,10-11H,3,6-9,12-14H2,1-2H3
• InChIKey: ROMAKHJFAXKCFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(6-methylpyridazin-3-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(6-methylpyridazin-3-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methyl-2-pyrazinyl)methyl]-8-(6-methyl-3-pyridazinyl)-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): 0.11863462
• LogD (pH = 7.4): 0.15165842
• Log P: 0.15209612
• 摩尔折射率: 104.4742 cm^3
• 极化性: 39.188324 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: 0.17
• LOG S: -3.33
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3