(1R,7S)-3-[(2,5-dimethylphenyl)methyl]-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: 508738
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: C12C(C(=O)N(Cc3n(ccn3)C)C)[C@H]3O[C@]1(CN(C2=O)Cc1c(ccc(c1)C)C)C=C3
• Canonical SMILES: Cc1ccc(c(c1)CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1nccn1C)C)C
• InChI: InChI=1S/C24H28N4O3/c1-15-5-6-16(2)17(11-15)12-28-14-24-8-7-18(31-24)20(21(24)23(28)30)22(29)27(4)13-19-25-9-10-26(19)3/h5-11,18,20-21H,12-14H2,1-4H3/t18-,20?,21?,24-/m0/s1
• InChIKey: ZJTXYMOGGYZZGP-MBVLNIJPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[(2,5-dimethylphenyl)methyl]-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-[(2,5-dimethylphenyl)methyl]-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-(2,5-dimethylbenzyl)-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: 16.34639
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9012356
• LogD (pH = 7.4): 1.432419
• Log P: 1.4501001
• 摩尔折射率: 118.0532 cm^3
• 极化性: 44.81352 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 1.91
• LOG S: -3.08
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5