4-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]({6-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl}oxy)methyl]-6-methoxyquinoline

• ChemBase编号: 150474
• 分子式: C56H60N6O4
• 平均质量: 881.1134
• 单一同位素质量: 880.46760443
• SMILES: CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cc(cc2)OC)Oc1c(c(nc(n1)c1ccccc1)O[C@@H](c1ccnc2c1cc(cc2)OC)[C@H]1C[C@@H]2CCN1C[C@@H]2CC)c1ccccc1
• Canonical SMILES: CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cc(OC)cc2)Oc1nc(nc(c1c1ccccc1)O[C@@H](c1ccnc2c1cc(OC)cc2)[C@H]1C[C@@H]2CCN1C[C@@H]2CC)c1ccccc1
• InChI: InChI=1S/C56H60N6O4/c1-5-35-33-61-27-23-39(35)29-49(61)52(43-21-25-57-47-19-17-41(63-3)31-45(43)47)65-55-51(37-13-9-7-10-14-37)56(60-54(59-55)38-15-11-8-12-16-38)66-53(50-30-40-24-28-62(50)34-36(40)6-2)44-22-26-58-48-20-18-42(64-4)32-46(44)48/h7-22,25-26,31-32,35-36,39-40,49-50,52-53H,5-6,23-24,27-30,33-34H2,1-4H3/t35-,36-,39-,40-,49+,50+,52-,53-/m0/s1
• InChIKey: SWKRDCRSJPRVNF-DOGDSVMGSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]({6-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl}oxy)methyl]-6-methoxyquinoline
• IUPAC传统名: 4-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]({6-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl}oxy)methyl]-6-methoxyquinoline
• 别名: 氢化奎尼定-2,5-二苯基-4,6-嘧啶二基二醚; 氢化奎尼定-2,5-二苯基-4,6-嘧啶二基二醚; Hydroquinidine-2,5-diphenyl-4,6-pyrimidinediyl diether; (DHQD)2Pyr; Hydroquinidine-2,5-diphenyl-4,6-pyrimidinediyl diether

登记号

• CAS号: 149725-81-5
• MDL号: MFCD00198108
• PubChem SID: 24866252; 162244635
• PubChem CID: 10306453

理论计算性质

• 质子受体: 10
• 质子供体: 0
• LogD (pH = 5.5): 4.5337906
• LogD (pH = 7.4): 7.5735316
• Log P: 11.401048
• 摩尔折射率: 269.5994 cm^3
• 极化性: 105.71397 Å^3
• 极化表面积: 94.96 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 247-250 °C; 247-250 °C(lit.)
• 比旋光度: [α]20/D -390°, c = 1.2 in methanol; [α]20/D -395±10°, c = 1.2% in methanol

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥97.0% (sum of enantiomers, HPLC); 97%
• 级别: purum
• Empirical Formula (Hill Notation): C56H60N6O4

详细说明

Sigma Aldrich - 418951

包装
1 g in glass bottle
Legal Information
经 Rhodia Pharma Solutions 授权销售。

Sigma Aldrich - 53951

Other Notes
用于烯烃不对称双羟基化的配体。在单取代末端烯烃的不对称双羟基化方面优于其它配体1