(1S,5R)-3-[2-(benzyloxy)ethyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 575824
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCOCc1ccccc1)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)CCOCc1ccccc1)C
• InChI: InChI=1S/C21H30N2O2/c1-17(2)10-11-23-20-9-8-19(21(23)24)14-22(15-20)12-13-25-16-18-6-4-3-5-7-18/h3-7,10,19-20H,8-9,11-16H2,1-2H3/t19-,20+/m0/s1
• InChIKey: ZSQTVCDOQBYUHA-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(benzyloxy)ethyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(benzyloxy)ethyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[2-(benzyloxy)ethyl]-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.22775786
• LogD (pH = 7.4): 1.9963392
• Log P: 2.986583
• 摩尔折射率: 102.3071 cm^3
• 极化性: 39.684536 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.68
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7