(1R,7S)-3-[(2,5-dimethylphenyl)methyl]-6-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 848381
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: C12C(C(=O)N3Cc4c(n[nH]c4)CC3)[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)N1CCc2c(C1)c[nH]n2)C
• InChI: InChI=1S/C24H26N4O3/c1-14-3-4-15(2)16(9-14)11-28-13-24-7-5-19(31-24)20(21(24)23(28)30)22(29)27-8-6-18-17(12-27)10-25-26-18/h3-5,7,9-10,19-21H,6,8,11-13H2,1-2H3,(H,25,26)/t19-,20?,21?,24-/m0/s1
• InChIKey: UYEJSHGRRDBSAQ-YOTFRABOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[(2,5-dimethylphenyl)methyl]-6-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,7S)-3-[(2,5-dimethylphenyl)methyl]-6-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-2-(2,5-dimethylbenzyl)-7-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylcarbonyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 13.642897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6455691
• LogD (pH = 7.4): 1.6456225
• Log P: 1.6456234
• 摩尔折射率: 117.2939 cm^3
• 极化性: 44.16064 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.97
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3