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

• ChemBase编号: 737990
• 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)CCN(C(=O)c1cc(ccc1)C)CC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCC1=O)CCN(CC2)C(=O)c1cccc(c1)C
• InChI: InChI=1S/C23H28N4O2/c1-17-4-3-5-19(12-17)22(29)26-10-8-23(9-11-26)7-6-21(28)27(16-23)15-20-14-24-18(2)13-25-20/h3-5,12-14H,6-11,15-16H2,1-2H3
• InChIKey: YFXHJCUFBIZFOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-methylbenzoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3-methylbenzoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-methylbenzoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-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): 1.171158
• LogD (pH = 7.4): 1.1711731
• Log P: 1.1711733
• 摩尔折射率: 111.5012 cm^3
• 极化性: 42.657337 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: 0.71
• LOG S: -2.67
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3