(1R,7S)-3-(3,4-dimethylphenyl)-N-methyl-N-[(4-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: 785881
• 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(Cc1nc(c[nH]1)C)C)C=C3)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)c1ccc(c(c1)C)C)O2)C
• InChI: InChI=1S/C23H26N4O3/c1-13-5-6-16(9-14(13)2)27-12-23-8-7-17(30-23)19(20(23)22(27)29)21(28)26(4)11-18-24-10-15(3)25-18/h5-10,17,19-20H,11-12H2,1-4H3,(H,24,25)/t17-,19?,20?,23-/m0/s1
• InChIKey: GREVRFIKRFEGCU-AFIMQMJHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(3,4-dimethylphenyl)-N-methyl-N-[(4-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-(3,4-dimethylphenyl)-N-methyl-N-[(4-methyl-1H-imidazol-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-(3,4-dimethylphenyl)-N-methyl-N-[(4-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: 13.055716
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6627967
• LogD (pH = 7.4): 1.2720629
• Log P: 1.2912794
• 摩尔折射率: 112.913 cm^3
• 极化性: 42.970623 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.72
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4