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

• ChemBase编号: 494136
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(CC2)CCOc1c(OC)cccc1)C(=O)C
• Canonical SMILES: COc1ccccc1OCCN1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C20H28N2O5/c1-15(23)22-14-20(13-16(22)19(24)25)7-9-21(10-8-20)11-12-27-18-6-4-3-5-17(18)26-2/h3-6,16H,7-14H2,1-2H3,(H,24,25)
• InChIKey: INJJDNZVWXEHLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6797795
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7483028
• LogD (pH = 7.4): -1.7666947
• Log P: -1.7452892
• 摩尔折射率: 100.0402 cm^3
• 极化性: 39.289036 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.23
• LOG S: -3.0
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 6