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

• ChemBase编号: 560855
• 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)C)OC)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: COc1cc(ccc1C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C23H28N2O2/c1-17-8-10-20(12-22(17)27-2)23(26)25-15-19-9-11-21(16-25)24(14-19)13-18-6-4-3-5-7-18/h3-8,10,12,19,21H,9,11,13-16H2,1-2H3/t19-,21-/m1/s1
• InChIKey: KPRSABHZIAANGN-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-benzyl-3-(3-methoxy-4-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-benzyl-3-(3-methoxy-4-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-benzyl-3-(3-methoxy-4-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): 0.9526196
• LogD (pH = 7.4): 2.7143342
• Log P: 3.7686672
• 摩尔折射率: 108.9183 cm^3
• 极化性: 41.84578 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: 3.65
• LOG S: -4.98
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4