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

• ChemBase编号: 618083
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: C12C(C(=O)N(Cc3n(ccn3)C)C)[C@H]3O[C@]1(CN(C2=O)CCOCC)C=C3
• Canonical SMILES: CCOCCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1nccn1C)C
• InChI: InChI=1S/C19H26N4O4/c1-4-26-10-9-23-12-19-6-5-13(27-19)15(16(19)18(23)25)17(24)22(3)11-14-20-7-8-21(14)2/h5-8,13,15-16H,4,9-12H2,1-3H3/t13-,15?,16?,19-/m0/s1
• InChIKey: ZRUPZHFOGFZVDT-FGAHCWIFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(2-ethoxyethyl)-N-methyl-N-[(1-methyl-1H-imidazol-2-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-(2-ethoxyethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-2-(2-ethoxyethyl)-N-methyl-N-[(1-methyl-1H-imidazol-2-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: 16.361736
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5402478
• LogD (pH = 7.4): -1.0090646
• Log P: -0.99138343
• 摩尔折射率: 99.1503 cm^3
• 极化性: 37.969364 Å^3
• 极化表面积: 76.9 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: 5
• 质子供体: 0
• Log P: -0.17
• LOG S: -1.84
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7