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

• ChemBase编号: 386556
• 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[nH]c(c3)C)C)[C@H]3O[C@]1(CN(C2=O)Cc1cc(c(cc1)C)C)C=C3
• Canonical SMILES: Cc1[nH]nc(c1)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)11-28-13-24-8-7-19(31-24)20(21(24)23(28)30)22(29)27(4)12-18-10-16(3)25-26-18/h5-10,19-21H,11-13H2,1-4H3,(H,25,26)/t19-,20?,21?,24-/m0/s1
• InChIKey: YQXJJPULLDYMPB-YOTFRABOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-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-[(5-methyl-1H-pyrazol-3-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-[(5-methyl-1H-pyrazol-3-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: 14.477035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8567812
• LogD (pH = 7.4): 1.8569427
• Log P: 1.8569448
• 摩尔折射率: 119.1896 cm^3
• 极化性: 44.80871 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: 2.45
• LOG S: -3.08
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5