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

• ChemBase编号: 618136
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)C1(CC1)C)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)C(=O)C1(C)CC1
• InChI: InChI=1S/C20H28N4O2/c1-15-10-22-16(11-21-15)12-24-14-20(6-4-17(24)25)5-3-9-23(13-20)18(26)19(2)7-8-19/h10-11H,3-9,12-14H2,1-2H3
• InChIKey: LUBRXSWWGXQQOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-methylcyclopropanecarbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(1-methylcyclopropanecarbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(1-methylcyclopropyl)carbonyl]-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): 0.29527748
• LogD (pH = 7.4): 0.29529524
• Log P: 0.29529545
• 摩尔折射率: 97.5357 cm^3
• 极化性: 38.165764 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 0.57
• LOG S: -2.29
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3