(1R,2S,5S)-3-[(2S)-2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

• ChemBase编号: 162666
• 分子式: C19H34N4O3
• 平均质量: 366.49826
• 单一同位素质量: 366.26309097
• SMILES: [C@@H]12[C@H]([C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)N)C2(C)C
• Canonical SMILES: O=C(NC(C)(C)C)N[C@@H](C(C)(C)C)C(=O)N1C[C@H]2[C@H]([C@H]1C(=O)N)C2(C)C
• InChI: InChI=1S/C19H34N4O3/c1-17(2,3)13(21-16(26)22-18(4,5)6)15(25)23-9-10-11(19(10,7)8)12(23)14(20)24/h10-13H,9H2,1-8H3,(H2,20,24)(H2,21,22,26)/t10-,11-,12-,13+/m0/s1
• InChIKey: MUNKKBLZOYMWMX-ZDEQEGDKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,5S)-3-[(2S)-2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• IUPAC传统名: (1R,2S,5S)-3-[(2S)-2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• 别名: (1R,2S,5S)-3-[(2S)-2-[[[[1,1-Dimethylethyl]amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbamide; Boceprevir Metabolite M15

登记号

• PubChem SID: 162256801
• PubChem CID: 71314177

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 14.869453
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.78764266
• LogD (pH = 7.4): 0.7876428
• Log P: 0.78764284
• 摩尔折射率: 99.0862 cm^3
• 极化性: 39.05866 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5

详细说明

Toronto Research Chemicals - B674525

A metabolite of the Hepatitis C virus NS3 serine protease inhibitor Boceprevir (B675500).