8-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 542552
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)COc1c(nc(cc1)C)CC)CC2
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C19H25N3O5/c1-3-14-15(5-4-12(2)20-14)27-11-17(24)22-8-6-19(7-9-22)13(18(25)26)10-16(23)21-19/h4-5,13H,3,6-11H2,1-2H3,(H,21,23)(H,25,26)
• InChIKey: QRDDXWWBSXPHRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-{[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9086993
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.699857
• LogD (pH = 7.4): -3.8168638
• Log P: -2.6303766
• 摩尔折射率: 95.5708 cm^3
• 极化性: 37.307953 Å^3
• 极化表面积: 108.83 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: 2
• Log P: -0.02
• LOG S: -3.23
• 极化表面积: 108.83 Å^2
• 可自由旋转的化学键: 5