(1s,5s)-1,5-dimethyl-3,7-bis(2-methylpropanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one

• ChemBase编号: 186386
• 分子式: C17H28N2O3
• 平均质量: 308.41582
• 单一同位素质量: 308.20999277
• SMILES: [C@]12(C(=O)[C@](CN(C(=O)C(C)C)C2)(CN(C(=O)C(C)C)C1)C)C
• Canonical SMILES: CC(C(=O)N1C[C@]2(C)CN(C[C@](C1)(C2=O)C)C(=O)C(C)C)C
• InChI: InChI=1S/C17H28N2O3/c1-11(2)13(20)18-7-16(5)9-19(14(21)12(3)4)10-17(6,8-18)15(16)22/h11-12H,7-10H2,1-6H3/t16-,17+
• InChIKey: ZHMFWGSITNFRNK-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: (1s,5s)-1,5-dimethyl-3,7-bis(2-methylpropanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
• IUPAC传统名: (1R,5S)-1,5-dimethyl-3,7-bis(2-methylpropanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one

登记号

• PubChem SID: 164242296
• PubChem CID: 932990

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9777206
• LogD (pH = 7.4): 1.9777478
• Log P: 1.9777482
• 摩尔折射率: 84.5746 cm^3
• 极化性: 33.09044 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