(1s,5s)-1,5-diethyl-3,7-bis(3-methylbutanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one

• ChemBase编号: 190700
• 分子式: C21H36N2O3
• 平均质量: 364.52214
• 单一同位素质量: 364.27259302
• SMILES: [C@@]12(C(=O)[C@](CN(C(=O)CC(C)C)C1)(CN(C(=O)CC(C)C)C2)CC)CC
• Canonical SMILES: CC[C@]12CN(C[C@@](C2=O)(CN(C1)C(=O)CC(C)C)CC)C(=O)CC(C)C
• InChI: InChI=1S/C21H36N2O3/c1-7-20-11-22(17(24)9-15(3)4)13-21(8-2,19(20)26)14-23(12-20)18(25)10-16(5)6/h15-16H,7-14H2,1-6H3/t20-,21+
• InChIKey: HQLMJAOLDZQDKW-OYRHEFFESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246610
• PubChem CID: 1159002

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2440512
• LogD (pH = 7.4): 3.244088
• Log P: 3.2440884
• 摩尔折射率: 102.9268 cm^3
• 极化性: 40.44242 Å^3
• 极化表面积: 57.69 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