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

• ChemBase编号: 342189
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C(=O)CCOc3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)CCOc1ccccc1
• InChI: InChI=1S/C21H28N2O3/c24-20(11-12-26-19-7-2-1-3-8-19)23-14-16-9-10-18(23)15-22(13-16)21(25)17-5-4-6-17/h1-3,7-8,16-18H,4-6,9-15H2/t16-,18+/m0/s1
• InChIKey: DLWZLYJVVDEHQF-FUHWJXTLSA-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]-3-phenoxypropan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-phenoxypropan-1-one
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-(3-phenoxypropanoyl)-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): 2.0394437
• LogD (pH = 7.4): 2.0394452
• Log P: 2.0394452
• 摩尔折射率: 99.0637 cm^3
• 极化性: 38.86294 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.09
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5