(1S,5R)-3-benzyl-6-(4-methoxy-3-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 747265
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(C(=O)c2cc(c(cc2)OC)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C23H28N2O2/c1-17-12-20(9-11-22(17)27-2)23(26)25-15-19-8-10-21(25)16-24(14-19)13-18-6-4-3-5-7-18/h3-7,9,11-12,19,21H,8,10,13-16H2,1-2H3/t19-,21+/m0/s1
• InChIKey: ILMSKSHUZFIYJO-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzyl-6-(4-methoxy-3-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzyl-6-(4-methoxy-3-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzyl-6-(4-methoxy-3-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): 0.77809685
• LogD (pH = 7.4): 2.4970531
• Log P: 3.7686672
• 摩尔折射率: 108.9183 cm^3
• 极化性: 41.845234 Å^3
• 极化表面积: 32.78 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: 3.61
• LOG S: -4.94
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4