1-{3-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase编号: 467833
• 分子式: C22H28FN3O2
• 平均质量: 385.4750232
• 单一同位素质量: 385.21655537
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)CCN1C(=O)CCC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCN1CCCC1=O
• InChI: InChI=1S/C22H28FN3O2/c23-17-5-3-15(4-6-17)18-14-26(20(28)9-13-24-10-1-2-19(24)27)21-16-7-11-25(12-8-16)22(18)21/h3-6,16,18,21-22H,1-2,7-14H2/t18-,21+,22+/m0/s1
• InChIKey: AYVYFTACRCBJQA-VLCRHTCISA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC传统名: 1-{3-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-oxopropyl}pyrrolidin-2-one
• 别名: 1-{3-[(3R*,3aR*,7aR*)-3-(4-fluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-3-oxopropyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5219687
• LogD (pH = 7.4): 0.2516892
• Log P: 1.0791527
• 摩尔折射率: 104.8189 cm^3
• 极化性: 40.494984 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.71
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4