9-[2-(4-hydroxyphenyl)acetyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 621401
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1ccc(cc1)O)CC2)CCc1nc[nH]c1
• Canonical SMILES: Oc1ccc(cc1)CC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C22H28N4O3/c27-19-3-1-17(2-4-19)13-21(29)25-11-8-22(9-12-25)7-5-20(28)26(15-22)10-6-18-14-23-16-24-18/h1-4,14,16,27H,5-13,15H2,(H,23,24)
• InChIKey: AMTDNOFVNDXCTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(4-hydroxyphenyl)acetyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(4-hydroxyphenyl)acetyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-hydroxyphenyl)acetyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.497721
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0321948
• LogD (pH = 7.4): 0.7014265
• Log P: 0.7568694
• 摩尔折射率: 109.8688 cm^3
• 极化性: 42.251022 Å^3
• 极化表面积: 89.53 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: 0.72
• LOG S: -2.12
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5