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

• ChemBase编号: 775633
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: N1(C(=O)CCC2(C1)CN(c1nnccc1)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)c1cccnn1
• InChI: InChI=1S/C19H24N6O/c1-15-10-21-16(11-20-15)12-25-14-19(7-5-18(25)26)6-3-9-24(13-19)17-4-2-8-22-23-17/h2,4,8,10-11H,3,5-7,9,12-14H2,1H3
• InChIKey: VEAUMDBDUZUUAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(pyridazin-3-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(pyridazin-3-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methyl-2-pyrazinyl)methyl]-8-(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): 0.0058154766
• LogD (pH = 7.4): 0.020535022
• Log P: 0.02072595
• 摩尔折射率: 99.8827 cm^3
• 极化性: 37.42605 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: -0.29
• LOG S: -2.83
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3