1-[(1S,5R)-6-(4-methoxy-2-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 447587
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(C(=O)c2c(cc(cc2)OC)C)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C18H24N2O3/c1-12-8-16(23-3)6-7-17(12)18(22)20-10-14-4-5-15(20)11-19(9-14)13(2)21/h6-8,14-15H,4-5,9-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: LZJIQXIOTSIPLY-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-(4-methoxy-2-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-(4-methoxy-2-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-(4-methoxy-2-methylbenzoyl)-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): 1.271088
• LogD (pH = 7.4): 1.2710885
• Log P: 1.2710885
• 摩尔折射率: 88.5769 cm^3
• 极化性: 33.778778 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.81
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2