(1s,5s)-3-N,7-N-dibutyl-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxamide

• ChemBase编号: 186033
• 分子式: C19H34N4O3
• 平均质量: 366.49826
• 单一同位素质量: 366.26309097
• SMILES: [C@]12(C(=O)[C@](CN(C(=O)NCCCC)C2)(CN(C(=O)NCCCC)C1)C)C
• Canonical SMILES: CCCCNC(=O)N1C[C@]2(C)CN(C[C@](C1)(C2=O)C)C(=O)NCCCC
• InChI: InChI=1S/C19H34N4O3/c1-5-7-9-20-16(25)22-11-18(3)13-23(17(26)21-10-8-6-2)14-19(4,12-22)15(18)24/h5-14H2,1-4H3,(H,20,25)(H,21,26)/t18-,19+
• InChIKey: PEFBDVDSFQVXCS-KDURUIRLSA-N

名称和登记号

名称

• IUPAC标准名: (1s,5s)-3-N,7-N-dibutyl-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxamide
• IUPAC传统名: (1R,5S)-3-N,7-N-dibutyl-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxamide

登记号

• PubChem SID: 164241943
• PubChem CID: 1747924

理论计算性质

• Acid pKa: 15.005161
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9187597
• LogD (pH = 7.4): 1.9187629
• Log P: 1.918763
• 摩尔折射率: 101.0658 cm^3
• 极化性: 39.05866 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 6
• 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