2-ethyl-8-[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 478716
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: c1(nc(N2CCC3(CN(C(=O)C3)CC)CC2)cnc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)c1cncc(n1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C20H30N6O2/c1-3-24-15-20(12-18(24)27)4-6-25(7-5-20)17-14-21-13-16(22-17)19(28)26-10-8-23(2)9-11-26/h13-14H,3-12,15H2,1-2H3
• InChIKey: LPWIJVZNOSGJKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-{6-[(4-methylpiperazin-1-yl)carbonyl]pyrazin-2-yl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5973709
• LogD (pH = 7.4): -0.5009432
• Log P: -0.4318527
• 摩尔折射率: 108.3459 cm^3
• 极化性: 40.71864 Å^3
• 极化表面积: 72.88 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: -0.09
• LOG S: -3.25
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3