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

• ChemBase编号: 832394
• 分子式: C20H27N5O4
• 平均质量: 401.45948
• 单一同位素质量: 401.20630437
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CN1C(=O)OCC1)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C20H27N5O4/c1-15-9-22-16(10-21-15)11-25-14-20(5-3-17(25)26)4-2-6-24(13-20)18(27)12-23-7-8-29-19(23)28/h9-10H,2-8,11-14H2,1H3
• InChIKey: NHNDRELHPMUNTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 18.382622
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4743712
• LogD (pH = 7.4): -1.4743563
• Log P: -1.474356
• 摩尔折射率: 102.9903 cm^3
• 极化性: 40.150993 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.63
• LOG S: -2.9
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 4