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

• ChemBase编号: 185531
• 分子式: C13H22N2O3
• 平均质量: 254.32538
• 单一同位素质量: 254.16304257
• SMILES: [C@]12(C([C@@](CN(C1)C(=O)C)(CN(C2)C(=O)C)C)O)C
• Canonical SMILES: OC1[C@]2(C)CN(C[C@@]1(C)CN(C2)C(=O)C)C(=O)C
• InChI: InChI=1S/C13H22N2O3/c1-9(16)14-5-12(3)7-15(10(2)17)8-13(4,6-14)11(12)18/h11,18H,5-8H2,1-4H3/t11?,12-,13+
• InChIKey: WJUZHUUQBJOLJI-YHWZYXNKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241441
• PubChem CID: 738906

理论计算性质

• Acid pKa: 14.166766
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4288712
• LogD (pH = 7.4): -1.428851
• Log P: -1.4288507
• 摩尔折射率: 66.7883 cm^3
• 极化性: 26.29607 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds