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

• ChemBase编号: 601220
• 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)CN1C(=O)CCCC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CN1CCCCC1=O
• InChI: InChI=1S/C22H28FN3O2/c23-17-6-4-15(5-7-17)18-13-26(20(28)14-25-10-2-1-3-19(25)27)21-16-8-11-24(12-9-16)22(18)21/h4-7,16,18,21-22H,1-3,8-14H2/t18-,21+,22+/m0/s1
• InChIKey: JKUCOSJGWIAJBN-VLCRHTCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.419966
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2905955
• LogD (pH = 7.4): 0.48225006
• Log P: 1.2867086
• 摩尔折射率: 104.7205 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -4.05
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3