(1S,5R)-6-benzyl-3-(3,3,3-trifluoropropanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 651711
• 分子式: C17H19F3N2O2
• 平均质量: 340.3401696
• 单一同位素质量: 340.13986252
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CC(F)(F)F)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccc1)CN(C2)C(=O)CC(F)(F)F
• InChI: InChI=1S/C17H19F3N2O2/c18-17(19,20)8-15(23)21-10-13-6-7-14(11-21)22(16(13)24)9-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2/t13-,14+/m0/s1
• InChIKey: FNEWQBILAAIGDX-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-(3,3,3-trifluoropropanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-(3,3,3-trifluoropropanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-(3,3,3-trifluoropropanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 10.85668
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9641676
• LogD (pH = 7.4): 1.964018
• Log P: 1.9641696
• 摩尔折射率: 81.976 cm^3
• 极化性: 30.857946 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.77
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4