1,7,7-trimethyl-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]bicyclo[2.2.1]heptan-2-one

• ChemBase编号: 193139
• 分子式: C21H33NO2
• 平均质量: 331.49222
• 单一同位素质量: 331.2511293
• SMILES: C12(C(=O)N3[C@@H]4C[C@](C3)(CC(C4)(C)C)C)C(C(C(=O)C1)(CC2)C)(C)C
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)C1)C)N1C[C@]2(C[C@@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C21H33NO2/c1-17(2)9-14-10-19(5,12-17)13-22(14)16(24)21-8-7-20(6,15(23)11-21)18(21,3)4/h14H,7-13H2,1-6H3/t14-,19-,20?,21?/m0/s1
• InChIKey: MHXKZCNHVYKVPQ-JAQFIQKLSA-N

名称和登记号

名称

• IUPAC标准名: 1,7,7-trimethyl-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]bicyclo[2.2.1]heptan-2-one
• IUPAC传统名: 1,7,7-trimethyl-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]bicyclo[2.2.1]heptan-2-one

登记号

• PubChem SID: 164249049
• PubChem CID: 16398011

理论计算性质

• Acid pKa: 18.0875
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8962739
• LogD (pH = 7.4): 3.8963428
• Log P: 3.8963437
• 摩尔折射率: 94.8749 cm^3
• 极化性: 37.771427 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

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds