(1R,5R)-6-(2-methoxyethyl)-3-(3-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 720987
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(C(=O)c2cc(c3ccccc3)ccc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccc(c1)c1ccccc1
• InChI: InChI=1S/C23H28N2O2/c1-27-13-12-24-15-18-10-11-22(24)17-25(16-18)23(26)21-9-5-8-20(14-21)19-6-3-2-4-7-19/h2-9,14,18,22H,10-13,15-17H2,1H3/t18-,22-/m1/s1
• InChIKey: JLUIODBBBNOPPS-XMSQKQJNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-methoxyethyl)-3-(3-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(2-methoxyethyl)-3-(3-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(3-biphenylylcarbonyl)-6-(2-methoxyethyl)-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): 0.62121624
• LogD (pH = 7.4): 2.39503
• Log P: 3.288694
• 摩尔折射率: 108.981 cm^3
• 极化性: 43.3248 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: 2.64
• LOG S: -4.11
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5