1-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase编号: 381753
• 分子式: C15H23N3O4
• 平均质量: 309.36082
• 单一同位素质量: 309.16885623
• SMILES: C12([C@@H](C[C@@H]1OCC)O)CCN(C(=O)Cc1nonc1C)CC2
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)Cc1nonc1C)O
• InChI: InChI=1S/C15H23N3O4/c1-3-21-13-9-12(19)15(13)4-6-18(7-5-15)14(20)8-11-10(2)16-22-17-11/h12-13,19H,3-9H2,1-2H3/t12-,13+/m1/s1
• InChIKey: OISKUSOSTDWZPW-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• 别名: (1R*,3S*)-3-ethoxy-7-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.68176
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7587372
• LogD (pH = 7.4): -0.7587372
• Log P: -0.75873715
• 摩尔折射率: 80.023 cm^3
• 极化性: 30.474632 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.54
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 4