8-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 566851
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1cc(c(cc1)OC)COCC)CC2
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C20H28N2O5/c1-3-27-13-15-10-14(4-5-17(15)26-2)12-22-8-6-20(7-9-22)16(19(24)25)11-18(23)21-20/h4-5,10,16H,3,6-9,11-13H2,1-2H3,(H,21,23)(H,24,25)
• InChIKey: PBVAVTZJYPLLAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[3-(ethoxymethyl)-4-methoxybenzyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7627988
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1783974
• LogD (pH = 7.4): -2.2250402
• Log P: -2.1755135
• 摩尔折射率: 101.076 cm^3
• 极化性: 39.29294 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.33
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 7