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

• ChemBase编号: 586668
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)CN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)CC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C21H27FN4O2/c22-16-3-1-14(2-4-16)17-11-26(19(28)13-24-10-7-23-18(27)12-24)20-15-5-8-25(9-6-15)21(17)20/h1-4,15,17,20-21H,5-13H2,(H,23,27)/t17-,20+,21+/m0/s1
• InChIKey: WZCNRPAJUJEDMT-IOMROCGXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.975062
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5128298
• LogD (pH = 7.4): -0.6937338
• Log P: 0.111434445
• 摩尔折射率: 103.7875 cm^3
• 极化性: 40.188755 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.78
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3