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

• ChemBase编号: 833239
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: C12C(C(=O)N(Cc3ncc[nH]3)C)[C@H]3O[C@]1(CN(C2=O)Cc1cc(c(cc1)C)C)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1ccc(c(c1)C)C)O2)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C23H26N4O3/c1-14-4-5-16(10-15(14)2)11-27-13-23-7-6-17(30-23)19(20(23)22(27)29)21(28)26(3)12-18-24-8-9-25-18/h4-10,17,19-20H,11-13H2,1-3H3,(H,24,25)/t17-,19?,20?,23-/m0/s1
• InChIKey: MXWMADXCINAQIF-AFIMQMJHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[(3,4-dimethylphenyl)methyl]-N-(1H-imidazol-2-ylmethyl)-N-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-(1H-imidazol-2-ylmethyl)-N-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-(1H-imidazol-2-ylmethyl)-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: 12.607292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59603703
• LogD (pH = 7.4): 1.201702
• Log P: 1.226424
• 摩尔折射率: 113.1565 cm^3
• 极化性: 43.055267 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: 1.67
• LOG S: -2.51
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5