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

• ChemBase编号: 194587
• 分子式: C20H21NO2
• 平均质量: 307.38624
• 单一同位素质量: 307.15722892
• SMILES: N1(C(=O)[C@]2(C([C@@H](C1=O)CC2)(C)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C1N(c2cccc3c2cccc3)C(=O)[C@]2(C([C@@H]1CC2)(C)C)C
• InChI: InChI=1S/C20H21NO2/c1-19(2)15-11-12-20(19,3)18(23)21(17(15)22)16-10-6-8-13-7-4-5-9-14(13)16/h4-10,15H,11-12H2,1-3H3/t15-,20+/m1/s1
• InChIKey: SOVGKWQRCJRBNZ-QRWLVFNGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250497
• PubChem CID: 1748174

理论计算性质

• Acid pKa: 19.864326
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0875354
• LogD (pH = 7.4): 4.0875354
• Log P: 4.0875354
• 摩尔折射率: 88.8784 cm^3
• 极化性: 36.0852 Å^3
• 极化表面积: 37.38 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