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

• ChemBase编号: 605404
• 分子式: C20H30N4O4
• 平均质量: 390.4766
• 单一同位素质量: 390.22670546
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)COCCOC)CC2)Cc1ncc(nc1)C
• Canonical SMILES: COCCOCC(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C20H30N4O4/c1-16-11-22-17(12-21-16)13-24-15-20(4-3-18(24)25)5-7-23(8-6-20)19(26)14-28-10-9-27-2/h11-12H,3-10,13-15H2,1-2H3
• InChIKey: DZAMAUDGXIFXDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.819633
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4175347
• LogD (pH = 7.4): -1.4175198
• Log P: -1.4175196
• 摩尔折射率: 103.2864 cm^3
• 极化性: 40.32117 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.68
• LOG S: -2.78
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 7