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

• ChemBase编号: 603713
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1ncc[nH]1)C)C=C3)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)c1ccc(cc1)C(C)C)O2)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C23H26N4O3/c1-14(2)15-4-6-16(7-5-15)27-13-23-9-8-17(30-23)19(20(23)22(27)29)21(28)26(3)12-18-24-10-11-25-18/h4-11,14,17,19-20H,12-13H2,1-3H3,(H,24,25)/t17-,19?,20?,23-/m0/s1
• InChIKey: UAYWCVQATLKUOI-AFIMQMJHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.488201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7476888
• LogD (pH = 7.4): 1.3533528
• Log P: 1.3780757
• 摩尔折射率: 112.4299 cm^3
• 极化性: 43.119843 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.56
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5