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

• ChemBase编号: 762863
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1ncncc1)C)C=C3)c1cc(c(cc1)C)C
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)c1ccc(c(c1)C)C)O2)N(Cc1ccncn1)C
• InChI: InChI=1S/C23H24N4O3/c1-14-4-5-17(10-15(14)2)27-12-23-8-6-18(30-23)19(20(23)22(27)29)21(28)26(3)11-16-7-9-24-13-25-16/h4-10,13,18-20H,11-12H2,1-3H3/t18-,19?,20?,23-/m0/s1
• InChIKey: FQMNIRZMEKCUCB-VKDVSPNTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(3,4-dimethylphenyl)-N-methyl-4-oxo-N-(pyrimidin-4-ylmethyl)-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-4-oxo-N-(pyrimidin-4-ylmethyl)-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-1-oxo-N-(pyrimidin-4-ylmethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.108207
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3631514
• LogD (pH = 7.4): 1.3631732
• Log P: 1.3631744
• 摩尔折射率: 112.1818 cm^3
• 极化性: 42.599747 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 1.19
• LOG S: -3.45
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4