(1S,5R)-3-[3-(3-fluorophenyl)propanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 629923
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3cc(F)ccc3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: Fc1cccc(c1)CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C22H24FN3O2/c23-18-5-3-4-16(12-18)7-10-21(27)25-13-17-8-9-20(15-25)26(22(17)28)14-19-6-1-2-11-24-19/h1-6,11-12,17,20H,7-10,13-15H2/t17-,20+/m0/s1
• InChIKey: RASBNSMCWKKKLZ-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(3-fluorophenyl)propanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(3-fluorophenyl)propanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(3-fluorophenyl)propanoyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.33
• 极化表面积: 53.51 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1669436
• LogD (pH = 7.4): 2.184389
• Log P: 2.1846166
• 摩尔折射率: 103.2768 cm^3
• 极化性: 39.90624 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5