tert-butyl 2-[(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

• ChemBase编号: 289138
• 分子式: C32H36FNO4
• 平均质量: 517.6309432
• 单一同位素质量: 517.26283686
• SMILES: O=C(OC(C)(C)C)C[C@@H]1OC(C)(O[C@@H](C1)/C=C/c1c(c2ccc(F)cc2)c2ccccc2nc1C1CC1)C
• Canonical SMILES: O=C(OC(C)(C)C)C[C@H]1C[C@@H](/C=C/c2c(nc3c(c2c2ccc(cc2)F)cccc3)C2CC2)OC(O1)(C)C
• InChI: InChI=1S/C32H36FNO4/c1-31(2,3)38-28(35)19-24-18-23(36-32(4,5)37-24)16-17-26-29(20-12-14-22(33)15-13-20)25-8-6-7-9-27(25)34-30(26)21-10-11-21/h6-9,12-17,21,23-24H,10-11,18-19H2,1-5H3/b17-16+/t23-,24-/m1/s1
• InChIKey: GTJPCLUSFUIHTP-KAAYJFPCSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-[(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• IUPAC传统名: tert-butyl 2-[(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• 别名: t-Butyl (3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-isopropylidenedioxy-6-heptenoate

登记号

• CAS号: 147489-06-3
• MDL号: MFCD12911897
• PubChem SID: 180674669
• PubChem CID: 11060359

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.7136807
• LogD (pH = 7.4): 6.780305
• Log P: 6.781226
• 摩尔折射率: 146.5209 cm^3
• 极化性: 59.305325 Å^3
• 极化表面积: 57.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 95+%