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

• ChemBase编号: 523545
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C1(=O)N([C@H]2CN(C(=O)CCOc3ccccc3)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C19H26N2O4/c1-24-12-10-21-16-8-7-15(19(21)23)13-20(14-16)18(22)9-11-25-17-5-3-2-4-6-17/h2-6,15-16H,7-14H2,1H3/t15-,16+/m0/s1
• InChIKey: CXBQYJVGDOOZIG-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-(3-phenoxypropanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-(3-phenoxypropanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-(3-phenoxypropanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8816741
• LogD (pH = 7.4): 0.88167435
• Log P: 0.88167435
• 摩尔折射率: 93.509 cm^3
• 极化性: 36.61851 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.9
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7