(2E)-1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-phenylprop-2-en-1-one

• ChemBase编号: 830068
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C(=O)/C=C/c3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)/C=C/c1ccccc1
• InChI: InChI=1S/C21H26N2O2/c24-20(12-10-16-5-2-1-3-6-16)23-14-17-9-11-19(23)15-22(13-17)21(25)18-7-4-8-18/h1-3,5-6,10,12,17-19H,4,7-9,11,13-15H2/b12-10+/t17-,19+/m0/s1
• InChIKey: MCEKLLZMDGOLCS-CHOPQTOISA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-phenylprop-2-en-1-one
• IUPAC传统名: (2E)-1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-phenylprop-2-en-1-one
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-[(2E)-3-phenylprop-2-enoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6449583
• LogD (pH = 7.4): 2.6449606
• Log P: 2.6449606
• 摩尔折射率: 98.8184 cm^3
• 极化性: 38.013107 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.03
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3