(1R,7S)-3-[(2,5-dimethylphenyl)methyl]-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: 533903
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: C12C(C(=O)N(Cc3ncncc3)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(Cc1ccncn1)C)C
• InChI: InChI=1S/C24H26N4O3/c1-15-4-5-16(2)17(10-15)11-28-13-24-8-6-19(31-24)20(21(24)23(28)30)22(29)27(3)12-18-7-9-25-14-26-18/h4-10,14,19-21H,11-13H2,1-3H3/t19-,20?,21?,24-/m0/s1
• InChIKey: LDRFEDYVMXICJB-YOTFRABOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[(2,5-dimethylphenyl)methyl]-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-[(2,5-dimethylphenyl)methyl]-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-(2,5-dimethylbenzyl)-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: 16.34818
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.429666
• LogD (pH = 7.4): 1.4296888
• Log P: 1.429689
• 摩尔折射率: 117.0168 cm^3
• 极化性: 44.44755 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.81
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5