9-(4-hydroxybenzoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 727319
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ccc(cc1)O)CC2)Cc1ncc(nc1)C
• Canonical SMILES: Oc1ccc(cc1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C22H26N4O3/c1-16-12-24-18(13-23-16)14-26-15-22(7-6-20(26)28)8-10-25(11-9-22)21(29)17-2-4-19(27)5-3-17/h2-5,12-13,27H,6-11,14-15H2,1H3
• InChIKey: UMMMMCOKXSXZKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-hydroxybenzoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(4-hydroxybenzoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(4-hydroxybenzoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 8.46214
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35370067
• LogD (pH = 7.4): 0.31833133
• Log P: 0.3541866
• 摩尔折射率: 108.4409 cm^3
• 极化性: 41.514046 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.7
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3