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

• ChemBase编号: 552415
• 分子式: C23H26N4O4
• 平均质量: 422.47694
• 单一同位素质量: 422.19540533
• SMILES: C12C(C(=O)N(Cc3nc(on3)C)C)[C@H]3O[C@]1(CN(C2=O)Cc1cc(c(cc1)C)C)C=C3
• Canonical SMILES: Cc1onc(n1)CN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1ccc(c(c1)C)C)O2)C
• InChI: InChI=1S/C23H26N4O4/c1-13-5-6-16(9-14(13)2)10-27-12-23-8-7-17(30-23)19(20(23)22(27)29)21(28)26(4)11-18-24-15(3)31-25-18/h5-9,17,19-20H,10-12H2,1-4H3/t17-,19?,20?,23-/m0/s1
• InChIKey: YWEURZOQULYHQE-AFIMQMJHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.345963
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6819425
• LogD (pH = 7.4): 1.6819426
• Log P: 1.6819426
• 摩尔折射率: 115.4422 cm^3
• 极化性: 43.152306 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: 1.81
• LOG S: -2.81
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5