3-[(2R,3R)-2-methyl-1-(methylamino)pentan-3-yl]phenol

• ChemBase编号: 166584
• 分子式: C13H21NO
• 平均质量: 207.31194
• 单一同位素质量: 207.1623143
• SMILES: c1(cccc(c1)[C@@H]([C@H](CNC)C)CC)O
• Canonical SMILES: CNC[C@@H]([C@H](c1cccc(c1)O)CC)C
• InChI: InChI=1S/C13H21NO/c1-4-13(10(2)9-14-3)11-6-5-7-12(15)8-11/h5-8,10,13-15H,4,9H2,1-3H3/t10-,13+/m0/s1
• InChIKey: PQQINTFVECNXLC-GXFFZTMASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,3R)-2-methyl-1-(methylamino)pentan-3-yl]phenol
• IUPAC传统名: 3-[(2R,3R)-2-methyl-1-(methylamino)pentan-3-yl]phenol
• 别名: N-Desmethyl Tapentadol

登记号

• PubChem SID: 162260717
• PubChem CID: 71159880

理论计算性质

• Acid pKa: 9.875674
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.17288
• LogD (pH = 7.4): 0.30591005
• Log P: 2.311003
• 摩尔折射率: 64.2641 cm^3
• 极化性: 25.30008 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D294000

A possible metabolite of Tapentadol (T007200).