2-[(1S,5R)-3-(4-fluoro-2-methylbenzoyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 828527
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(cc(cc3)F)C)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: Fc1ccc(c(c1)C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C19H24FN3O3/c1-12-8-14(20)5-7-16(12)19(26)22-9-13-4-6-15(10-22)23(18(13)25)11-17(24)21(2)3/h5,7-8,13,15H,4,6,9-11H2,1-3H3/t13-,15+/m0/s1
• InChIKey: RMZCNYXFPZAMSO-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.18
• LOG S: -3.3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 95.4323 cm^3
• 极化性: 35.88502 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 19.532808
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8034239
• LogD (pH = 7.4): 0.8034241
• Log P: 0.8034241