(2R,3R,6R)-3-(2,3-difluorophenyl)-N-(furan-2-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide

• ChemBase编号: 656908
• 分子式: C21H23F2N3O2
• 平均质量: 387.4230264
• 单一同位素质量: 387.17583343
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)NCc1occc1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)NCc1ccco1
• InChI: InChI=1S/C21H23F2N3O2/c22-17-5-1-4-15(18(17)23)16-12-26(21(27)24-11-14-3-2-10-28-14)19-13-6-8-25(9-7-13)20(16)19/h1-5,10,13,16,19-20H,6-9,11-12H2,(H,24,27)/t16-,19+,20+/m0/s1
• InChIKey: UHJFDEDKNDWTEX-PWIZWCRZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2,3-difluorophenyl)-N-(furan-2-ylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• IUPAC传统名: (2R,3R,6R)-3-(2,3-difluorophenyl)-N-(furan-2-ylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• 别名: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-N-(2-furylmethyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridine-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.457452
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.683811
• LogD (pH = 7.4): 2.1290512
• Log P: 2.3142965
• 摩尔折射率: 100.3173 cm^3
• 极化性: 38.1206 Å^3
• 极化表面积: 48.72 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: 1
• Log P: 2.94
• LOG S: -4.54
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 3