2-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide

• ChemBase编号: 662256
• 分子式: C22H30FN3O2
• 平均质量: 387.4909032
• 单一同位素质量: 387.23220544
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CC(=O)NCCc1ccc(F)cc1)CC1CCC1
• Canonical SMILES: O=C(CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1)NCCc1ccc(cc1)F
• InChI: InChI=1S/C22H30FN3O2/c23-19-7-4-16(5-8-19)10-11-24-21(27)15-25-13-18-6-9-20(14-25)26(22(18)28)12-17-2-1-3-17/h4-5,7-8,17-18,20H,1-3,6,9-15H2,(H,24,27)/t18-,20+/m0/s1
• InChIKey: VYRCELPTVJQQSG-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
• IUPAC传统名: 2-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
• 别名: 2-[(1S*,5R*)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.936112
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9145649
• LogD (pH = 7.4): 2.1282563
• Log P: 2.2235382
• 摩尔折射率: 106.4633 cm^3
• 极化性: 41.216927 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.96
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7