(1s,5s)-1,5-dimethyl-3,7-dipropanoyl-3,7-diazabicyclo[3.3.1]nonan-9-one

• ChemBase编号: 191154
• 分子式: C15H24N2O3
• 平均质量: 280.36266
• 单一同位素质量: 280.17869264
• SMILES: [C@@]12(C(=O)[C@](CN(C1)C(=O)CC)(CN(C2)C(=O)CC)C)C
• Canonical SMILES: CCC(=O)N1C[C@]2(C)CN(C[C@](C1)(C2=O)C)C(=O)CC
• InChI: InChI=1S/C15H24N2O3/c1-5-11(18)16-7-14(3)9-17(12(19)6-2)10-15(4,8-16)13(14)20/h5-10H2,1-4H3/t14-,15+
• InChIKey: ACQHQZHGLPYLKW-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (1s,5s)-1,5-dimethyl-3,7-dipropanoyl-3,7-diazabicyclo[3.3.1]nonan-9-one
• IUPAC传统名: (1R,5S)-1,5-dimethyl-3,7-dipropanoyl-3,7-diazabicyclo[3.3.1]nonan-9-one

登记号

• PubChem SID: 164247064
• PubChem CID: 801473

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8917595
• LogD (pH = 7.4): 0.8917754
• Log P: 0.8917756
• 摩尔折射率: 75.4256 cm^3
• 极化性: 29.42016 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2
• 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