(1S,5R)-6-(2-methoxyethyl)-3-[(4-phenylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 558538
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1ccc(c2ccccc2)cc1)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H28N2O2/c1-27-14-13-25-22-12-11-21(23(25)26)16-24(17-22)15-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-10,21-22H,11-17H2,1H3/t21-,22+/m0/s1
• InChIKey: OAMUKCKUAUVECA-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-[(4-phenylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-[(4-phenylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(4-biphenylylmethyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7689232
• LogD (pH = 7.4): 2.5368376
• Log P: 3.2725623
• 摩尔折射率: 108.3251 cm^3
• 极化性: 43.54624 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.71
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6