2-[(1S)-5,10-dioxo-2-phenyl-3-(2-{[(1S)-1-phenylethyl]carbamoyl}phenyl)-1H,2H,3H,5H,10H-[1,2,4]diazaphospholo[1,2-b]phthalazin-1-yl]-N-[(1S)-1-phenylethyl]benzamide

• ChemBase编号: 140686
• 分子式: C46H39N4O4P
• 平均质量: 742.800021
• 单一同位素质量: 742.27089238
• SMILES: C[C@@H](c1ccccc1)NC(=O)c1ccccc1[C@H]1n2c(=O)c3ccccc3c(=O)n2C(P1c1ccccc1)c1ccccc1C(=O)N[C@@H](C)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1C1P(c2ccccc2)[C@H](n2n1c(=O)c1ccccc1c2=O)c1ccccc1C(=O)N[C@H](c1ccccc1)C)N[C@H](c1ccccc1)C
• InChI: InChI=1S/C46H39N4O4P/c1-30(32-18-6-3-7-19-32)47-41(51)35-24-12-16-28-39(35)45-49-43(53)37-26-14-15-27-38(37)44(54)50(49)46(55(45)34-22-10-5-11-23-34)40-29-17-13-25-36(40)42(52)48-31(2)33-20-8-4-9-21-33/h3-31,45-46H,1-2H3,(H,47,51)(H,48,52)/t30-,31-,45-,46?,55?/m0/s1
• InChIKey: XLHCPIVFAWUOET-OQGDIVOVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S)-5,10-dioxo-2-phenyl-3-(2-{[(1S)-1-phenylethyl]carbamoyl}phenyl)-1H,2H,3H,5H,10H-[1,2,4]diazaphospholo[1,2-b]phthalazin-1-yl]-N-[(1S)-1-phenylethyl]benzamide
• IUPAC传统名: 2-[(1S)-5,10-dioxo-2-phenyl-3-(2-{[(1S)-1-phenylethyl]carbamoyl}phenyl)-1H,3H-[1,2,4]diazaphospholo[1,2-b]phthalazin-1-yl]-N-[(1S)-1-phenylethyl]benzamide
• 别名: 2,2′-[(1S,3S)-2,3,5,10-四氢-5,10-二氧-2-苯基-1H-[1,2,4]二氮杂磷杂环戊烷[1,2-b]酞嗪-1,3-二基]双[N-(1S)-1-苯乙基]苯酰胺]; (S,S,S)-DiazaPhos-PPE; 2,2′-[(1S,3S)-2,3,5,10-Tetrahydro-5,10-dioxo-2-phenyl-1H-[1,2,4]diazaphospholo[1,2-b]phthalazine-1,3-diyl]bis[N-(1S)-1-phenylethyl]benzamide; (S,S,S)-DiazaPhos-PPE

登记号

• CAS号: 615538-63-1
• PubChem SID: 162234927
• PubChem CID: 71310491

理论计算性质

• Acid pKa: 14.559948
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 8.3208
• LogD (pH = 7.4): 8.3208
• Log P: 8.3208
• 摩尔折射率: 215.4381 cm^3
• 极化性: 81.92688 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 134-159 °C
• 比旋光度: [α]20/D -27°, c = 1 in chloroform

产品相关信息

• Empirical Formula (Hill Notation): C46H39N4O4P

详细说明

Sigma Aldrich - 685240

Application
二氮杂磷杂环戊烷配体在铑催化的不对称氢甲酰化反应中显示出优良的转化水平和选择性。1,2
Diazaphospholane Ligands for Catalytic Asymmetric Transformations
包装
100, 500 mg in glass bottle
Legal Information
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