(1R,7S)-3-(4-fluorophenyl)-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 763511
• 分子式: C21H21FN4O4
• 平均质量: 412.4142432
• 单一同位素质量: 412.15468339
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(CCc1nc(on1)C)C)C=C3)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)N1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(CCc1noc(n1)C)C
• InChI: InChI=1S/C21H21FN4O4/c1-12-23-16(24-30-12)8-10-25(2)19(27)17-15-7-9-21(29-15)11-26(20(28)18(17)21)14-5-3-13(22)4-6-14/h3-7,9,15,17-18H,8,10-11H2,1-2H3/t15-,17?,18?,21-/m0/s1
• InChIKey: SSFULABKSIKZJJ-NSUOALMASA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(4-fluorophenyl)-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,7S)-3-(4-fluorophenyl)-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-2-(4-fluorophenyl)-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.108647
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9458147
• LogD (pH = 7.4): 0.94581395
• Log P: 0.9458148
• 摩尔折射率: 105.4406 cm^3
• 极化性: 39.373806 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.2
• LOG S: -3.44
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5