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

• ChemBase编号: 413362
• 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)c1cc(ccc1)C)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCCN(C2)C(=O)c2cccc(c2)C)CCC1=O
• InChI: InChI=1S/C23H28N4O2/c1-17-5-3-6-19(11-17)22(29)26-10-4-8-23(15-26)9-7-21(28)27(16-23)14-20-13-24-18(2)12-25-20/h3,5-6,11-13H,4,7-10,14-16H2,1-2H3
• InChIKey: ZZXRIIZTYQPRKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-methylbenzoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(3-methylbenzoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(3-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: 42.657333 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