prop-2-en-1-yl (3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate

• ChemBase编号: 177608
• 分子式: C25H32FN3O6S
• 平均质量: 521.6014832
• 单一同位素质量: 521.19958498
• SMILES: c1(ccc(cc1)c1nc(nc(c1/C=C/[C@H](C[C@H](CC(=O)OCC=C)O)O)C(C)C)N(S(=O)(=O)C)C)F
• Canonical SMILES: C=CCOC(=O)C[C@@H](C[C@@H](/C=C/c1c(nc(nc1c1ccc(cc1)F)N(S(=O)(=O)C)C)C(C)C)O)O
• InChI: InChI=1S/C25H32FN3O6S/c1-6-13-35-22(32)15-20(31)14-19(30)11-12-21-23(16(2)3)27-25(29(4)36(5,33)34)28-24(21)17-7-9-18(26)10-8-17/h6-12,16,19-20,30-31H,1,13-15H2,2-5H3/b12-11+/t19-,20-/m1/s1
• InChIKey: VVWIFBRZEQPZRM-XICOBVEKSA-N

名称和登记号

名称

• IUPAC标准名: prop-2-en-1-yl (3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
• IUPAC传统名: prop-2-en-1-yl (3R,5S,6E)-7-[4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethanesulfonamido)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
• 别名: (3R,5S,6E)-7-[4-(4-Fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]-3,5-dihydroxy-6-heptenoic Acid Allyl Ester; Rosuvastatin Allyl Ester

登记号

• PubChem SID: 164233518
• PubChem CID: 71752111

理论计算性质

• Acid pKa: 14.543989
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.8001044
• LogD (pH = 7.4): 2.8001044
• Log P: 2.8001044
• 摩尔折射率: 135.3701 cm^3
• 极化性: 53.634064 Å^3
• 极化表面积: 129.92 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: Off-White Solid
• 熔点: 94-96°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - R700505

Protected Rosuvastatin (R700500).