1-[(1s,5s)-7-butanoyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]butan-1-one

• ChemBase编号: 194012
• 分子式: C17H30N2O3
• 平均质量: 310.4317
• 单一同位素质量: 310.22564283
• SMILES: [C@]12(C([C@](CN(C2)C(=O)CCC)(CN(C1)C(=O)CCC)C)O)C
• Canonical SMILES: CCCC(=O)N1C[C@]2(C)CN(C[C@](C1)(C2O)C)C(=O)CCC
• InChI: InChI=1S/C17H30N2O3/c1-5-7-13(20)18-9-16(3)11-19(14(21)8-6-2)12-17(4,10-18)15(16)22/h15,22H,5-12H2,1-4H3/t15?,16-,17+
• InChIKey: MVDUXCXOCHPHTK-ALOPSCKCSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249922
• PubChem CID: 886928

理论计算性质

• Acid pKa: 14.166765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.86130613
• LogD (pH = 7.4): 0.8613576
• Log P: 0.86135834
• 摩尔折射率: 85.2441 cm^3
• 极化性: 33.633995 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 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