2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]ethan-1-one

• ChemBase编号: 332457
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)COc1c(nc(cc1)C)CC)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)COc1ccc(nc1CC)C)O
• InChI: InChI=1S/C19H28N2O4/c1-4-14-15(6-5-13(2)20-14)25-12-18(23)21-9-7-19(8-10-21)16(22)11-17(19)24-3/h5-6,16-17,22H,4,7-12H2,1-3H3/t16-,17+/m1/s1
• InChIKey: YIZVKBLHODVBNJ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]ethan-1-one
• IUPAC传统名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]ethanone
• 别名: (1R*,3S*)-7-{[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-3-methoxy-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.676384
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40839356
• LogD (pH = 7.4): 0.18917832
• Log P: 0.2065566
• 摩尔折射率: 93.5775 cm^3
• 极化性: 36.82441 Å^3
• 极化表面积: 71.89 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: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.8
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5