(1S,5R)-N-[2-(2-fluorophenyl)ethyl]-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 364102
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: C1(=O)N([C@H]2CN(C(=O)NCCc3c(F)cccc3)C[C@@H]1CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)NCCc1ccccc1F
• InChI: InChI=1S/C17H22FN3O2/c1-20-14-7-6-13(16(20)22)10-21(11-14)17(23)19-9-8-12-4-2-3-5-15(12)18/h2-5,13-14H,6-11H2,1H3,(H,19,23)/t13-,14+/m0/s1
• InChIKey: PTRRDBIHDDFGHB-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-[2-(2-fluorophenyl)ethyl]-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-[2-(2-fluorophenyl)ethyl]-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-N-[2-(2-fluorophenyl)ethyl]-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.613048
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2207
• LogD (pH = 7.4): 1.2207003
• Log P: 1.2207004
• 摩尔折射率: 84.9614 cm^3
• 极化性: 32.38353 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.03
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3