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

• ChemBase编号: 843958
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)COC(C)C)CC2)Cc1ncc(nc1)C
• Canonical SMILES: CC(OCC(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ncc(nc1)C)C
• InChI: InChI=1S/C20H30N4O3/c1-15(2)27-13-19(26)23-8-6-20(7-9-23)5-4-18(25)24(14-20)12-17-11-21-16(3)10-22-17/h10-11,15H,4-9,12-14H2,1-3H3
• InChIKey: LGZLJJOUQHPHKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.811468
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.59717625
• LogD (pH = 7.4): -0.5971613
• Log P: -0.5971611
• 摩尔折射率: 101.4103 cm^3
• 极化性: 39.600426 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.26
• LOG S: -3.46
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5