1-{3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase编号: 549973
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: N1(C(=O)CCN2C(=O)CCC2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CCN1CCCC1=O
• InChI: InChI=1S/C21H28FN3O2/c22-18-6-3-16(4-7-18)12-23-13-17-5-8-19(15-23)25(14-17)21(27)9-11-24-10-1-2-20(24)26/h3-4,6-7,17,19H,1-2,5,8-15H2/t17-,19+/m0/s1
• InChIKey: IVDGVGPOOYWPCZ-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC传统名: 1-{3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl}pyrrolidin-2-one
• 别名: 1-{3-[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-3-oxopropyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.027952
• LogD (pH = 7.4): 0.71066403
• Log P: 1.283853
• 摩尔折射率: 102.2547 cm^3
• 极化性: 39.378326 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: 1.65
• LOG S: -3.33
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5