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

• ChemBase编号: 340434
• 分子式: C23H27FN2O2
• 平均质量: 382.4710832
• 单一同位素质量: 382.20565633
• SMILES: N1(C(=O)c2c(OCC)cccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: CCOc1ccccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H27FN2O2/c1-2-28-22-6-4-3-5-21(22)23(27)26-15-18-9-12-20(26)16-25(14-18)13-17-7-10-19(24)11-8-17/h3-8,10-11,18,20H,2,9,12-16H2,1H3/t18-,20+/m0/s1
• InChIKey: WNSGDPQUCIRVDZ-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-ethoxybenzoyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-ethoxybenzoyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2-ethoxybenzoyl)-3-(4-fluorobenzyl)-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): 1.6458001
• LogD (pH = 7.4): 3.327969
• Log P: 3.7547557
• 摩尔折射率: 108.8421 cm^3
• 极化性: 41.564194 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: 3.49
• LOG S: -4.97
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5