(2R,3R,6R)-3-(2,3-difluorophenyl)-5-(5-methoxyfuran-2-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 461595
• 分子式: C21H22F2N2O3
• 平均质量: 388.4077864
• 单一同位素质量: 388.15984901
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)c1oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C21H22F2N2O3/c1-27-17-6-5-16(28-17)21(26)25-11-14(13-3-2-4-15(22)18(13)23)20-19(25)12-7-9-24(20)10-8-12/h2-6,12,14,19-20H,7-11H2,1H3/t14-,19+,20+/m0/s1
• InChIKey: IONGSULTMRYYEV-VHKYSDTDSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(5-methoxyfuran-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(5-methoxyfuran-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-(5-methoxy-2-furoyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1740929
• LogD (pH = 7.4): 2.3896992
• Log P: 2.485487
• 摩尔折射率: 98.5183 cm^3
• 极化性: 37.49205 Å^3
• 极化表面积: 45.92 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: 0
• Log P: 3.67
• LOG S: -5.17
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 3