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

• ChemBase编号: 608585
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cc(O)ccc1)CCC2)CCc1nc[nH]c1
• Canonical SMILES: Oc1cccc(c1)CN1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1
• InChI: InChI=1S/C21H28N4O2/c26-19-4-1-3-17(11-19)13-24-9-2-7-21(14-24)8-5-20(27)25(15-21)10-6-18-12-22-16-23-18/h1,3-4,11-12,16,26H,2,5-10,13-15H2,(H,22,23)
• InChIKey: GOLLHLLENKCRNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.47246
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.012634
• LogD (pH = 7.4): 0.48287976
• Log P: 1.3296586
• 摩尔折射率: 105.3343 cm^3
• 极化性: 40.712616 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5