4-chloro-4-fluoro-N-[(1S)-3-[(1R,3S,5S)-3-{3-methyl-5-[(1,1,1,3,3,3-2H6)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: 164367
• 分子式: C29H41ClFN5O
• 平均质量: 530.1201432
• 单一同位素质量: 529.29836686
• SMILES: [C@@H]12N([C@@H](C[C@H](C1)n1c(nnc1C)C(C)C)CC2)CC[C@H](NC(=O)C1CCC(CC1)(F)Cl)c1ccccc1
• Canonical SMILES: O=C(C1CCC(CC1)(F)Cl)N[C@H](c1ccccc1)CCN1[C@@H]2CC[C@H]1C[C@@H](C2)n1c(C)nnc1C(C)C
• InChI: InChI=1S/C29H41ClFN5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t22?,23-,24+,25-,26-,29?/m0/s1
• InChIKey: NMLZEJRCFABHBR-LJQOCAEFSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-4-fluoro-N-[(1S)-3-[(1R,3S,5S)-3-{3-methyl-5-[(1,1,1,3,3,3-^2H₆)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-chloro-4-fluoro-N-[(1S)-3-[(1R,3S,5S)-3-{3-methyl-5-[(1,1,1,3,3,3-^2H₆)propan-2-yl]-1,2,4-triazol-4-yl}-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
• 别名: 4-Chloro-4-fluoro-N-[(1S)-3-[(3-exo)-3-[3-methyl-5-(1-methylethyl-d6)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropyl]cyclohexanecarboxamide; 4-Chloro Maraviroc-d6

登记号

• PubChem SID: 162258502
• PubChem CID: 71314753

理论计算性质

• Acid pKa: 14.422573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7096999
• LogD (pH = 7.4): 2.0921962
• Log P: 4.059638
• 摩尔折射率: 147.7993 cm^3
• 极化性: 56.37165 Å^3
• 极化表面积: 63.05 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 - C367712

A labelled chlorinated 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)