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

• ChemBase编号: 546494
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)Cc2ncc(nc2)C)CCC1)c1c(C)cccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)C(=O)c1ccccc1C
• InChI: InChI=1S/C23H28N4O2/c1-17-6-3-4-7-20(17)22(29)26-11-5-9-23(15-26)10-8-21(28)27(16-23)14-19-13-24-18(2)12-25-19/h3-4,6-7,12-13H,5,8-11,14-16H2,1-2H3
• InChIKey: GDBQLIXCFGZLMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methylbenzoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2-methylbenzoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(2-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): 1.3270652
• LogD (pH = 7.4): 1.3270806
• Log P: 1.3270807
• 摩尔折射率: 111.3472 cm^3
• 极化性: 42.658222 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