(1S,5R)-3-methyl-6-[4-(2-phenylethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 771389
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(C(=O)c2ccc(cc2)OCCc2ccccc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(cc1)OCCc1ccccc1
• InChI: InChI=1S/C23H28N2O2/c1-24-15-19-7-10-21(17-24)25(16-19)23(26)20-8-11-22(12-9-20)27-14-13-18-5-3-2-4-6-18/h2-6,8-9,11-12,19,21H,7,10,13-17H2,1H3/t19-,21+/m0/s1
• InChIKey: QTDGJUKOJTYOFM-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-[4-(2-phenylethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methyl-6-[4-(2-phenylethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-methyl-6-[4-(2-phenylethoxy)benzoyl]-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): 0.7922452
• LogD (pH = 7.4): 2.5614817
• Log P: 3.543907
• 摩尔折射率: 108.6321 cm^3
• 极化性: 41.846146 Å^3
• 极化表面积: 32.78 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: 3.55
• LOG S: -4.89
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5