(1R,3S)-7-(5-ethyl-1,3-oxazole-4-carbonyl)-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 672319
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: c1(C(=O)N2CCC3([C@](C[C@H]3O)(OC)C)CC2)ncoc1CC
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)c1ncoc1CC)O
• InChI: InChI=1S/C16H24N2O4/c1-4-11-13(17-10-22-11)14(20)18-7-5-16(6-8-18)12(19)9-15(16,2)21-3/h10,12,19H,4-9H2,1-3H3/t12-,15+/m1/s1
• InChIKey: MKXLZYRDNPBUEA-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-7-(5-ethyl-1,3-oxazole-4-carbonyl)-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-7-(5-ethyl-1,3-oxazole-4-carbonyl)-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-7-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.664699
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1286258
• LogD (pH = 7.4): 0.1286258
• Log P: 0.12862581
• 摩尔折射率: 81.2822 cm^3
• 极化性: 31.101513 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.45
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 3