1-[3,5-bis(trifluoromethyl)phenyl]-3-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methyl]thiourea

• ChemBase编号: 141604
• 分子式: C29H28F6N4OS
• 平均质量: 594.6142392
• 单一同位素质量: 594.18880186
• SMILES: COc1ccc2c(c1)c(ccn2)[C@H]([C@H]1C[C@@H]2CCN1C[C@@H]2C=C)NC(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](c1ccnc2c1cc(OC)cc2)NC(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C29H28F6N4OS/c1-3-16-15-39-9-7-17(16)10-25(39)26(22-6-8-36-24-5-4-21(40-2)14-23(22)24)38-27(41)37-20-12-18(28(30,31)32)11-19(13-20)29(33,34)35/h3-6,8,11-14,16-17,25-26H,1,7,9-10,15H2,2H3,(H2,37,38,41)/t16-,17-,25+,26+/m0/s1
• InChIKey: IQMKPBFOEWWDIQ-ZRJNXXGPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methyl]thiourea
• IUPAC传统名: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methyl]thiourea
• 别名: 1-[3,5-双(三氟甲基)苯基)-3-{(R)(6-甲氧基-4-喹啉基)-[(2R,4S,5R)-5-乙烯基-1-氮杂-二环[2.2.2]辛-2-基]甲基}硫脲; epi-N-奎宁基-N′-双(3,5-三氟甲基)苯硫脲; N-[3,5-双(三氟甲基)苯基]-N′-[(9R)-6′-甲氧基-9-金鸡宁]硫脲; 1-[3,5-Bis(trifluoromethyl)phenyl)-3-{(R)(6-methoxy-4-quinolinyl)-[(2R,4S,5R)-5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl]methyl}thiourea; epi-N-Quinidyl-N′-bis(3,5-trifluoromethyl)phenylthiourea; N-[3,5-Bis(trifluoromethyl)phenyl]-N′-[(9R)-6′-methoxy-9-cinchonanyl]thiourea

登记号

• CAS号: 852913-25-8
• MDL号: MFCD16621389
• PubChem SID: 162235838
• PubChem CID: 12188255

理论计算性质

• Acid pKa: 9.287586
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8602545
• LogD (pH = 7.4): 5.6135435
• Log P: 6.4556975
• 摩尔折射率: 150.865 cm^3
• 极化性: 56.79511 Å^3
• 极化表面积: 49.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 25
• 安全公开号: 45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301
• GHS警示性声明: P301 + P310
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges

产品相关信息

• 纯度: ≥90.0%; ≥90.0% (HPLC)
• Empirical Formula (Hill Notation): C29H28F6N4OS

详细说明

Sigma Aldrich - 690600

Application
Highly enantioselective conjugate addition of nitromethane to chalcones using bifunctional cinchona organocatalysts1,2
包装
250 mg in glass bottle