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

• ChemBase编号: 512338
• 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(Cc1nc(no1)C)C)C=C3)c1c(cc(cc1)F)C
• Canonical SMILES: Fc1ccc(c(c1)C)N1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1onc(n1)C)C
• InChI: InChI=1S/C21H21FN4O4/c1-11-8-13(22)4-5-14(11)26-10-21-7-6-15(29-21)17(18(21)20(26)28)19(27)25(3)9-16-23-12(2)24-30-16/h4-8,15,17-18H,9-10H2,1-3H3/t15-,17?,18?,21-/m0/s1
• InChIKey: LISVHAWMTBTLBE-NSUOALMASA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.49

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.107335
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2548413
• LogD (pH = 7.4): 1.2548405
• Log P: 1.2548413
• 摩尔折射率: 105.7824 cm^3
• 极化性: 39.300877 Å^3
• 极化表面积: 88.77 Å^2