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

• ChemBase编号: 837305
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Nc3cc(F)ccc3)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: Fc1cccc(c1)NC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C19H24FN3O2/c20-15-5-2-6-16(9-15)21-19(25)22-11-14-7-8-17(12-22)23(18(14)24)10-13-3-1-4-13/h2,5-6,9,13-14,17H,1,3-4,7-8,10-12H2,(H,21,25)/t14-,17+/m0/s1
• InChIKey: VRJYFEGMUIXVEC-WMLDXEAASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.863578
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4502797
• LogD (pH = 7.4): 2.450279
• Log P: 2.4502804
• 摩尔折射率: 93.6952 cm^3
• 极化性: 35.320885 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: 2.48
• LOG S: -3.84
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3