2-[(1S,5R)-3-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 383512
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)C/C=C/c1ccc(F)cc1)CC(=O)N(C)C
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C20H26FN3O2/c1-22(2)19(25)14-24-18-10-7-16(20(24)26)12-23(13-18)11-3-4-15-5-8-17(21)9-6-15/h3-6,8-9,16,18H,7,10-14H2,1-2H3/b4-3+/t16-,18+/m0/s1
• InChIKey: BJKMIANTHNDGAD-NDIJEHHESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.53282
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3486444
• LogD (pH = 7.4): 1.2438415
• Log P: 1.5433228
• 摩尔折射率: 100.3806 cm^3
• 极化性: 38.09227 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.2
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5