1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenoxybutan-1-one

• ChemBase编号: 780025
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C(=O)CCCOc3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)CCCOc1ccccc1
• InChI: InChI=1S/C22H30N2O3/c25-21(10-5-13-27-20-8-2-1-3-9-20)24-15-17-11-12-19(24)16-23(14-17)22(26)18-6-4-7-18/h1-3,8-9,17-19H,4-7,10-16H2/t17-,19+/m0/s1
• InChIKey: VWCNYOBESDVZQL-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenoxybutan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenoxybutan-1-one
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-(4-phenoxybutanoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3281045
• LogD (pH = 7.4): 2.3281062
• Log P: 2.3281062
• 摩尔折射率: 103.8187 cm^3
• 极化性: 40.702816 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: 3.01
• LOG S: -4.47
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6