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

• ChemBase编号: 514839
• 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)CN(C(=O)c1cc(O)ccc1)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C22H26N4O3/c1-16-11-24-18(12-23-16)13-26-15-22(8-6-20(26)28)7-3-9-25(14-22)21(29)17-4-2-5-19(27)10-17/h2,4-5,10-12,27H,3,6-9,13-15H2,1H3
• InChIKey: PQBXIJZZWKWRKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.81831
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.50987136
• LogD (pH = 7.4): 0.49393386
• Log P: 0.51009405
• 摩尔折射率: 108.2869 cm^3
• 极化性: 41.51466 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: 0.02
• LOG S: -2.82
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3