4,4-difluoro-N-formyl-N-[(1S)-3-[(1R,3S,5S)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide

• ChemBase编号: 169411
• 分子式: C30H41F2N5O2
• 平均质量: 541.6756464
• 单一同位素质量: 541.32283202
• SMILES: [C@@H]12N([C@@H](C[C@H](C1)n1c(nnc1C)C(C)C)CC2)CC[C@H](N(C(=O)C1CCC(CC1)(F)F)C=O)c1ccccc1
• Canonical SMILES: O=CN([C@H](c1ccccc1)CCN1[C@@H]2CC[C@H]1C[C@@H](C2)n1c(C)nnc1C(C)C)C(=O)C1CCC(CC1)(F)F
• InChI: InChI=1S/C30H41F2N5O2/c1-20(2)28-34-33-21(3)37(28)26-17-24-9-10-25(18-26)35(24)16-13-27(22-7-5-4-6-8-22)36(19-38)29(39)23-11-14-30(31,32)15-12-23/h4-8,19-20,23-27H,9-18H2,1-3H3/t24-,25+,26-,27-/m0/s1
• InChIKey: VOAHTIZOTHESLT-XUJYPJAKSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-difluoro-N-formyl-N-[(1S)-3-[(1R,3S,5S)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
• IUPAC传统名: 4,4-difluoro-N-formyl-N-[(1S)-3-[(1R,3S,5S)-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
• 别名: 4,4-Difluoro-N-formyl-N-[(1S)-3-[(3-exo)-3-[3-methyl-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropyl]cyclohexanecarboxamide; N-Formyl Maraviroc

登记号

• PubChem SID: 162263543
• PubChem CID: 71316953

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.22444573
• LogD (pH = 7.4): 1.6249467
• Log P: 3.5661201
• 摩尔折射率: 147.9562 cm^3
• 极化性: 56.179054 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - F700715

An impurity of Maraviroc (M193000).

参考文献

• Fumero, E., et al.: Clin. Microbiol. Infect., 9, 1077 (2003)
• Walker, D.K., et al.: Drug Metab. Dispos., 33, 587 (2003)