(1R,7S)-3-(2-methoxyethyl)-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: 825094
• 分子式: C18H24N4O5
• 平均质量: 376.40696
• 单一同位素质量: 376.17466989
• SMILES: C12C([C@H]3O[C@]1(CN(C2=O)CCOC)C=C3)C(=O)N(CCc1nc(on1)C)C
• Canonical SMILES: COCCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(CCc1noc(n1)C)C
• InChI: InChI=1S/C18H24N4O5/c1-11-19-13(20-27-11)5-7-21(2)16(23)14-12-4-6-18(26-12)10-22(8-9-25-3)17(24)15(14)18/h4,6,12,14-15H,5,7-10H2,1-3H3/t12-,14?,15?,18-/m0/s1
• InChIKey: ARQLUDNDOYUSRT-UQPDNBCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-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: 16.371395
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.97179776
• LogD (pH = 7.4): -0.9717977
• Log P: -0.9717977
• 摩尔折射率: 96.4901 cm^3
• 极化性: 36.35424 Å^3
• 极化表面积: 98.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.63
• LOG S: -1.57
• 极化表面积: 98.0 Å^2
• 可自由旋转的化学键: 7