8-(4-methylbenzoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 348494
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)c1ccc(cc1)C)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ncc(nc1)C
• InChI: InChI=1S/C23H28N4O2/c1-17-4-6-19(7-5-17)22(29)26-11-3-9-23(15-26)10-8-21(28)27(16-23)14-20-13-24-18(2)12-25-20/h4-7,12-13H,3,8-11,14-16H2,1-2H3
• InChIKey: SEFNRHORMOFXCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-methylbenzoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(4-methylbenzoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(4-methylbenzoyl)-2-[(5-methylpyrazin-2-yl)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): 1.3270653
• LogD (pH = 7.4): 1.3270806
• Log P: 1.3270807
• 摩尔折射率: 111.3472 cm^3
• 极化性: 42.657272 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: 0.83
• LOG S: -2.77
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3