(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-(phenylsulfanyl)butyl]-decahydroisoquinoline-3-carboxamide; methanesulfonic acid

• ChemBase编号: 154650
• 分子式: C33H49N3O7S2
• 平均质量: 663.88806
• 单一同位素质量: 663.30119292
• SMILES: Cc1c(cccc1O)C(=O)N[C@@H](CSc1ccccc1)[C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O.CS(=O)(=O)O
• Canonical SMILES: CS(=O)(=O)O.O[C@@H]([C@@H](NC(=O)c1cccc(c1C)O)CSc1ccccc1)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
• InChI: InChI=1S/C32H45N3O4S.CH4O3S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4;1-5(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39);1H3,(H,2,3,4)/t22-,23+,26-,27-,29+;/m0./s1
• InChIKey: NQHXCOAXSHGTIA-SKXNDZRYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-(phenylsulfanyl)butyl]-decahydroisoquinoline-3-carboxamide; methanesulfonic acid
• IUPAC传统名: methanesulfonic acid; nelfinavir
• 别名: (3S,4aS,8aS)-N-(1,1-Dimethylethyl)decahydro-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-3-isoquinolinecarboxamide; Nelfin; Nelfinivir; Viracept; Nelfinavir Mesylate; 3S,4aS,8aS)-N-(1,1-Dimethylethyl)decahydro-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-3-isoquinolinecarboxamide methanesulfonate; AG-1343; Nelfinavir methanesulfonate hydrate; Nelfinavir mesylate hydrate

登记号

• CAS号: 159989-65-8(anhydrous); 159989-65-8
• MDL号: MFCD00931436
• PubChem SID: 162248788
• PubChem CID: 64142

理论计算性质

• Acid pKa: 9.317774
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.3172343
• LogD (pH = 7.4): 4.085969
• Log P: 4.718828
• 摩尔折射率: 162.6745 cm^3
• 极化性: 63.215218 Å^3
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Acetone; Dichloromethane; DMSO: ≥2 mg/mL; Ethanol; Isopropanol; Methanol
• 外观: White Solid; white to off-white powder
• 熔点: 131-135°C

安全信息

• 保存条件: -20°C Freezer
• 德国WGK号: 3
• GHS危险声明: H413
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C32H45N3O4S · CH3SO3H · xH2O

详细说明

Sigma Aldrich - PZ0013

Biochem/physiol Actions
Nelfinavir is a HIV protease inhibitor; antiretroviral; and anti-tumor agent.
Legal Information
Sold for research purposes under agreement from Pfizer Inc.

Toronto Research Chemicals - N389750

An antiviral. HIV protease inhibitor.

参考文献

• Patick, A.K., et al.: Antimicrob. Agents Chemother., 40, 292 (1996)
• Bardsley-Elliot, G.L., et al.: Drugs, 59, 581 (2000)