2-(diethylamino)-1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethan-1-one

• ChemBase编号: 587192
• 分子式: C21H29F2N3O
• 平均质量: 377.4712664
• 单一同位素质量: 377.227869
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)CN(CC)CC
• Canonical SMILES: CCN(CC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)CC
• InChI: InChI=1S/C21H29F2N3O/c1-3-24(4-2)13-18(27)26-12-16(15-6-5-7-17(22)19(15)23)21-20(26)14-8-10-25(21)11-9-14/h5-7,14,16,20-21H,3-4,8-13H2,1-2H3/t16-,20+,21+/m0/s1
• InChIKey: DMVOWQCVNSKGAB-ZLGUVYLKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)-1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC传统名: 2-(diethylamino)-1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• 别名: 2-[(3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-N,N-diethyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6676806
• LogD (pH = 7.4): 1.3718758
• Log P: 2.2445605
• 摩尔折射率: 102.6666 cm^3
• 极化性: 39.355633 Å^3
• 极化表面积: 26.79 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: 3.31
• LOG S: -4.78
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5