(1R,7S)-3-[(3,4-dimethylphenyl)methyl]-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: 461066
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: C12C(C(=O)N(Cc3nc(c[nH]3)C)C)[C@H]3O[C@]1(CN(C2=O)Cc1cc(c(cc1)C)C)C=C3
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1ccc(c(c1)C)C)O2)C
• InChI: InChI=1S/C24H28N4O3/c1-14-5-6-17(9-15(14)2)11-28-13-24-8-7-18(31-24)20(21(24)23(28)30)22(29)27(4)12-19-25-10-16(3)26-19/h5-10,18,20-21H,11-13H2,1-4H3,(H,25,26)/t18-,20?,21?,24-/m0/s1
• InChIKey: IJGVGPJGBLXBKY-MBVLNIJPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[(3,4-dimethylphenyl)methyl]-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)methyl]-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-dimethylbenzyl)-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: 13.997609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.72931135
• LogD (pH = 7.4): 1.3385785
• Log P: 1.3577942
• 摩尔折射率: 117.748 cm^3
• 极化性: 44.818333 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: 2.13
• LOG S: -3.08
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5