(2R,3R,6R)-3-(3,5-difluorophenyl)-5-(5-methyl-1,2,4-oxadiazol-3-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 524124
• 分子式: C18H20F2N4O
• 平均质量: 346.3744064
• 单一同位素质量: 346.16051772
• SMILES: N1(c2nc(on2)C)[C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1noc(n1)C
• InChI: InChI=1S/C18H20F2N4O/c1-10-21-18(22-25-10)24-9-15(12-6-13(19)8-14(20)7-12)17-16(24)11-2-4-23(17)5-3-11/h6-8,11,15-17H,2-5,9H2,1H3/t15-,16+,17+/m0/s1
• InChIKey: AXLNJMGLJNTTEQ-GVDBMIGSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0051935
• LogD (pH = 7.4): 2.5387688
• Log P: 2.7835484
• 摩尔折射率: 90.9705 cm^3
• 极化性: 33.19599 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.41
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 2