2-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzoic acid

• ChemBase编号: 787371
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: N1(Cc2c(C(=O)O)cccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C22H25FN2O2/c23-19-8-5-16(6-9-19)11-24-12-17-7-10-20(15-24)25(13-17)14-18-3-1-2-4-21(18)22(26)27/h1-6,8-9,17,20H,7,10-15H2,(H,26,27)/t17-,20+/m0/s1
• InChIKey: GQRFXZJOYGQOCR-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzoic acid
• 别名: 2-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6937125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.82313114
• LogD (pH = 7.4): 1.088506
• Log P: 1.1030393
• 摩尔折射率: 104.5574 cm^3
• 极化性: 40.058445 Å^3
• 极化表面积: 43.78 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: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.71
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5