3-(dimethyl-1,2-oxazol-4-yl)-1-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one

• ChemBase编号: 724574
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: C12([C@@H](C[C@@H]1OCC)O)CCN(C(=O)CCc1c(onc1C)C)CC2
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)CCc1c(C)noc1C)O
• InChI: InChI=1S/C18H28N2O4/c1-4-23-16-11-15(21)18(16)7-9-20(10-8-18)17(22)6-5-14-12(2)19-24-13(14)3/h15-16,21H,4-11H2,1-3H3/t15-,16+/m1/s1
• InChIKey: ISPULNDHFGKGSQ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one
• 别名: (1R*,3S*)-7-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-3-ethoxy-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): 0.2751886
• LogD (pH = 7.4): 0.2752419
• Log P: 0.2752426
• 摩尔折射率: 91.2171 cm^3
• 极化性: 34.88681 Å^3
• 极化表面积: 75.8 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: 1.04
• LOG S: -2.54
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 5