(1R,5S)-3-(3-hydroxyphenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione

• ChemBase编号: 194104
• 分子式: C16H19NO3
• 平均质量: 273.32696
• 单一同位素质量: 273.13649347
• SMILES: N1(C(=O)[C@]2(C([C@@H](C1=O)CC2)(C)C)C)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)N1C(=O)[C@H]2CC[C@@](C1=O)(C2(C)C)C
• InChI: InChI=1S/C16H19NO3/c1-15(2)12-7-8-16(15,3)14(20)17(13(12)19)10-5-4-6-11(18)9-10/h4-6,9,12,18H,7-8H2,1-3H3/t12-,16+/m1/s1
• InChIKey: VDRPSLUXOITOIZ-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-(3-hydroxyphenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
• IUPAC传统名: (1R,5S)-3-(3-hydroxyphenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione

登记号

• PubChem SID: 164250014
• PubChem CID: 1796257

理论计算性质

• Acid pKa: 9.071939
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7943776
• LogD (pH = 7.4): 2.7854042
• Log P: 2.7944934
• 摩尔折射率: 74.4091 cm^3
• 极化性: 29.16023 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds