(1R,5S)-8-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane

• ChemBase编号: 347955
• 分子式: C17H17F2N3O3
• 平均质量: 349.3319864
• 单一同位素质量: 349.12379786
• SMILES: c1(C(=O)N2[C@H]3CC[C@@H]2CNC3)noc(c1)COc1c(F)cccc1F
• Canonical SMILES: O=C(N1[C@@H]2CNC[C@H]1CC2)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C17H17F2N3O3/c18-13-2-1-3-14(19)16(13)24-9-12-6-15(21-25-12)17(23)22-10-4-5-11(22)8-20-7-10/h1-3,6,10-11,20H,4-5,7-9H2/t10-,11+
• InChIKey: RKQROSWMEGRUMO-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-8-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-8-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-8-({5-[(2,6-difluorophenoxy)methyl]isoxazol-3-yl}carbonyl)-3,8-diazabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6248323
• LogD (pH = 7.4): 1.1065543
• Log P: 1.783244
• 摩尔折射率: 85.0227 cm^3
• 极化性: 31.911417 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.84
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4