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

• ChemBase编号: 817555
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)Cc2ncc(nc2)C)CCC1)c1c(O)cccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)C(=O)c1ccccc1O
• InChI: InChI=1S/C22H26N4O3/c1-16-11-24-17(12-23-16)13-26-15-22(9-7-20(26)28)8-4-10-25(14-22)21(29)18-5-2-3-6-19(18)27/h2-3,5-6,11-12,27H,4,7-10,13-15H2,1H3
• InChIKey: KQJHCVJJHNVZSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.1757345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.15917
• LogD (pH = 7.4): 1.0933233
• Log P: 1.160094
• 摩尔折射率: 108.2869 cm^3
• 极化性: 41.51666 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: 0.38
• LOG S: -1.82
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3