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

• ChemBase编号: 833731
• 分子式: C19H20F2N4O2
• 平均质量: 374.3845064
• 单一同位素质量: 374.15543234
• SMILES: N1(C(=O)c2nonc2C)[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)C(=O)c1nonc1C
• InChI: InChI=1S/C19H20F2N4O2/c1-10-16(23-27-22-10)19(26)25-9-15(12-6-13(20)8-14(21)7-12)18-17(25)11-2-4-24(18)5-3-11/h6-8,11,15,17-18H,2-5,9H2,1H3/t15-,17+,18+/m0/s1
• InChIKey: FYYICTYOZSBOMJ-CGTJXYLNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(3,5-difluorophenyl)-5-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(3,5-difluorophenyl)-5-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(3,5-difluorophenyl)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]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): 0.3559759
• LogD (pH = 7.4): 1.5172096
• Log P: 1.5996863
• 摩尔折射率: 95.001 cm^3
• 极化性: 35.04943 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.27
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 2