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

• ChemBase编号: 313717
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)Cc1cc(c(cc1)OCC)CO
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C20H28N2O5/c1-3-27-17-5-4-14(10-15(17)13-23)12-22-8-6-20(7-9-22)16(19(25)26)11-18(24)21(20)2/h4-5,10,16,23H,3,6-9,11-13H2,1-2H3,(H,25,26)
• InChIKey: BFIFXPSIYZAVDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8275895
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5993273
• LogD (pH = 7.4): -2.6359477
• Log P: -2.5954478
• 摩尔折射率: 101.2215 cm^3
• 极化性: 39.222282 Å^3
• 极化表面积: 90.31 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: 2
• Log P: 0.58
• LOG S: -2.44
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 6