3-(3-fluorophenyl)-5-[(1R,2S,3S,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 437887
• 分子式: C21H21FN2O2
• 平均质量: 352.4020432
• 单一同位素质量: 352.15870614
• SMILES: [C@H]1([C@@H]2[C@H]1[C@@H]1C[C@H]2CC1)C(=O)N1Cc2c(noc2CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C(=O)[C@@H]1[C@@H]2[C@H]1[C@@H]1C[C@H]2CC1
• InChI: InChI=1S/C21H21FN2O2/c22-14-3-1-2-13(9-14)20-15-10-24(7-6-16(15)26-23-20)21(25)19-17-11-4-5-12(8-11)18(17)19/h1-3,9,11-12,17-19H,4-8,10H2/t11-,12+,17+,18-,19-
• InChIKey: IIACWGRFCZBKJW-JLNWYJABSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-5-[(1R,2S,3S,4R,5S)-tricyclo[3.2.1.0^2,^4]octane-3-carbonyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(3-fluorophenyl)-5-[(1R,2S,3S,4R,5S)-tricyclo[3.2.1.0^2,^4]octane-3-carbonyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(3-fluorophenyl)-5-[(1R*,2S*,4R*,5S*)-tricyclo[3.2.1.0~2,4~]oct-3-ylcarbonyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8580356
• LogD (pH = 7.4): 2.8580375
• Log P: 2.8580375
• 摩尔折射率: 95.1822 cm^3
• 极化性: 37.307186 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.22
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2