8-acetyl-2-[2-(2-methoxyphenoxy)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 499845
• 分子式: C20H26N2O6
• 平均质量: 390.43024
• 单一同位素质量: 390.17908656
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C)CC2)C(=O)COc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCC(=O)N1CC2(CC1C(=O)O)CCN(CC2)C(=O)C
• InChI: InChI=1S/C20H26N2O6/c1-14(23)21-9-7-20(8-10-21)11-15(19(25)26)22(13-20)18(24)12-28-17-6-4-3-5-16(17)27-2/h3-6,15H,7-13H2,1-2H3,(H,25,26)
• InChIKey: RYZZFIMCBGIQDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-acetyl-2-[2-(2-methoxyphenoxy)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-acetyl-2-[2-(2-methoxyphenoxy)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-acetyl-2-[(2-methoxyphenoxy)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5122678
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8948785
• LogD (pH = 7.4): -3.2866824
• Log P: 0.08500489
• 摩尔折射率: 99.7213 cm^3
• 极化性: 39.028873 Å^3
• 极化表面积: 96.38 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: 6
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.59
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 5