1-{2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenyl}ethan-1-one

• ChemBase编号: 394175
• 分子式: C23H25FN2O2
• 平均质量: 380.4552032
• 单一同位素质量: 380.19000627
• SMILES: N1(C(=O)c2c(C(=O)C)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)C(=O)c1ccccc1C(=O)C
• InChI: InChI=1S/C23H25FN2O2/c1-16(27)21-4-2-3-5-22(21)23(28)26-14-18-8-11-20(26)15-25(13-18)12-17-6-9-19(24)10-7-17/h2-7,9-10,18,20H,8,11-15H2,1H3/t18-,20+/m0/s1
• InChIKey: KUCVLNJPSXFASV-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenyl}ethanone
• 别名: 1-(2-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.478733
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6769984
• LogD (pH = 7.4): 2.9881382
• Log P: 3.1132665
• 摩尔折射率: 108.0331 cm^3
• 极化性: 40.94145 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.32
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4