5-{[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 355868
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)Cc1oc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H26FN3O2/c1-24-22(27)19-7-6-17(28-19)12-26-13-18(14-2-4-16(23)5-3-14)21-20(26)15-8-10-25(21)11-9-15/h2-7,15,18,20-21H,8-13H2,1H3,(H,24,27)/t18-,20+,21+/m0/s1
• InChIKey: KDAWRJPCXHMSPH-CEWLAPEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.80698
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3207719
• LogD (pH = 7.4): 0.30392846
• Log P: 2.048887
• 摩尔折射率: 106.1089 cm^3
• 极化性: 40.33623 Å^3
• 极化表面积: 48.72 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: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.39
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 4