(1S,5R)-N-(2,4-difluorophenyl)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 414592
• 分子式: C19H23F2N3O2
• 平均质量: 363.4016264
• 单一同位素质量: 363.17583343
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Nc3c(cc(cc3)F)F)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Nc1ccc(cc1F)F)C
• InChI: InChI=1S/C19H23F2N3O2/c1-12(2)7-8-24-15-5-3-13(18(24)25)10-23(11-15)19(26)22-17-6-4-14(20)9-16(17)21/h4,6-7,9,13,15H,3,5,8,10-11H2,1-2H3,(H,22,26)/t13-,15+/m0/s1
• InChIKey: BMSFLUWLYZVGRF-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(2,4-difluorophenyl)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-(2,4-difluorophenyl)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-N-(2,4-difluorophenyl)-6-(3-methyl-2-buten-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.521174
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7290819
• LogD (pH = 7.4): 2.7290514
• Log P: 2.7290826
• 摩尔折射率: 96.4868 cm^3
• 极化性: 35.522575 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: 2.72
• LOG S: -4.17
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3