(1R,3S)-7-[2-(2,4-dimethylphenoxy)ethyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 841821
• 分子式: C20H31NO4
• 平均质量: 349.46444
• 单一同位素质量: 349.22530848
• SMILES: C12([C@@H](C[C@@H]1OCCO)O)CCN(CC2)CCOc1c(cc(cc1)C)C
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)CCOc1ccc(cc1C)C)O
• InChI: InChI=1S/C20H31NO4/c1-15-3-4-17(16(2)13-15)24-11-9-21-7-5-20(6-8-21)18(23)14-19(20)25-12-10-22/h3-4,13,18-19,22-23H,5-12,14H2,1-2H3/t18-,19+/m1/s1
• InChIKey: XHQJPJZKJRQMGV-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-7-[2-(2,4-dimethylphenoxy)ethyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-7-[2-(2,4-dimethylphenoxy)ethyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-7-[2-(2,4-dimethylphenoxy)ethyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.546945
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2845745
• LogD (pH = 7.4): 0.4372439
• Log P: 1.6979454
• 摩尔折射率: 98.6181 cm^3
• 极化性: 38.634815 Å^3
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.92
• LOG S: -2.38
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 7