(1R,3S)-3-methoxy-7-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 596091
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(Cc1cc(no1)c1ccc(cc1)C)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)Cc1onc(c1)c1ccc(cc1)C)O
• InChI: InChI=1S/C20H26N2O3/c1-14-3-5-15(6-4-14)17-11-16(25-21-17)13-22-9-7-20(8-10-22)18(23)12-19(20)24-2/h3-6,11,18-19,23H,7-10,12-13H2,1-2H3/t18-,19+/m1/s1
• InChIKey: BWUIDJRSNHKVBK-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-methoxy-7-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-3-methoxy-7-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-3-methoxy-7-{[3-(4-methylphenyl)isoxazol-5-yl]methyl}-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.681842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4271521
• LogD (pH = 7.4): 1.3455628
• Log P: 2.2726717
• 摩尔折射率: 97.4287 cm^3
• 极化性: 38.82051 Å^3
• 极化表面积: 58.73 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: 1.25
• LOG S: -1.76
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 4