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

• ChemBase编号: 392673
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCOc3ccccc3)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCOc1ccccc1)C
• InChI: InChI=1S/C21H28N2O3/c1-16(2)10-12-23-18-9-8-17(21(23)25)14-22(15-18)20(24)11-13-26-19-6-4-3-5-7-19/h3-7,10,17-18H,8-9,11-15H2,1-2H3/t17-,18+/m0/s1
• InChIKey: HJWOHLXEBHQDTN-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-(3-phenoxypropanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-(3-phenoxypropanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3-(3-phenoxypropanoyl)-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): 2.2898955
• LogD (pH = 7.4): 2.289896
• Log P: 2.289896
• 摩尔折射率: 101.5837 cm^3
• 极化性: 39.346733 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.62
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6