(1S,5R)-3-[2-(4-fluorophenyl)acetyl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 585494
• 分子式: C16H19FN2O2
• 平均质量: 290.3326632
• 单一同位素质量: 290.14305608
• SMILES: N1(C(=O)Cc2ccc(F)cc2)C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: Fc1ccc(cc1)CC(=O)N1C[C@@H]2CCC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C16H19FN2O2/c17-13-6-4-11(5-7-13)8-15(20)19-9-12-2-1-3-14(10-19)18-16(12)21/h4-7,12,14H,1-3,8-10H2,(H,18,21)/t12-,14+/m1/s1
• InChIKey: WNRFHNWKNVZYTM-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(4-fluorophenyl)acetyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-[2-(4-fluorophenyl)acetyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-[(4-fluorophenyl)acetyl]-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

Provided by Chembridge

• LOG S: -1.92
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 1
• Log P: 0.71

JChem

• 摩尔折射率: 76.4466 cm^3
• 极化性: 29.39694 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.550033
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3726678
• LogD (pH = 7.4): 1.3726677
• Log P: 1.3726679