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

• ChemBase编号: 534883
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: C12([C@@H](C[C@@H]1OCC)O)CCN(C(=O)Cc1onc(c1)C)CC2
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)Cc1onc(c1)C)O
• InChI: InChI=1S/C16H24N2O4/c1-3-21-14-10-13(19)16(14)4-6-18(7-5-16)15(20)9-12-8-11(2)17-22-12/h8,13-14,19H,3-7,9-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: NJCBTUCKBMNYFN-KGLIPLIRSA-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-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: (1R*,3S*)-3-ethoxy-7-[(3-methylisoxazol-5-yl)acetyl]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.68176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.44889107
• LogD (pH = 7.4): -0.44888633
• Log P: -0.44888625
• 摩尔折射率: 81.3439 cm^3
• 极化性: 31.29833 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: 0.07
• LOG S: -2.82
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 4