(1R,5S)-3-[3-(2-methoxyphenyl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 528394
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: C1(=O)N([C@@H]2CN(C(=O)CCc3c(OC)cccc3)C[C@H]1CC2)C
• Canonical SMILES: COc1ccccc1CCC(=O)N1C[C@H]2CC[C@@H](C1)N(C2=O)C
• InChI: InChI=1S/C18H24N2O3/c1-19-15-9-7-14(18(19)22)11-20(12-15)17(21)10-8-13-5-3-4-6-16(13)23-2/h3-6,14-15H,7-12H2,1-2H3/t14-,15+/m1/s1
• InChIKey: RSIZIWMXOIZDII-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-[3-(2-methoxyphenyl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1R,5S)-3-[3-(2-methoxyphenyl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1R*,5S*)-3-[3-(2-methoxyphenyl)propanoyl]-6-methyl-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): 1.2959704
• LogD (pH = 7.4): 1.2959708
• Log P: 1.2959708
• 摩尔折射率: 87.5901 cm^3
• 极化性: 34.06802 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.86
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4