8-(3-hydroxybenzoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 385437
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)c2cc(O)ccc2)CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1
• InChI: InChI=1S/C21H26N4O3/c26-18-4-1-3-16(11-18)20(28)25-9-2-7-21(14-25)8-5-19(27)24(13-21)10-6-17-12-22-15-23-17/h1,3-4,11-12,15,26H,2,5-10,13-14H2,(H,22,23)
• InChIKey: GCHXZWBNDNLUPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-hydroxybenzoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(3-hydroxybenzoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(3-hydroxybenzoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 8.8206215
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.14338328
• LogD (pH = 7.4): 0.86444557
• Log P: 0.93261147
• 摩尔折射率: 105.6634 cm^3
• 极化性: 40.20216 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.23
• LOG S: -2.92
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4