1-[(2R)-1-(2H3)methylpyrrolidin-2-yl]-3-[(2S)-1-(2H3)methylpyrrolidin-2-yl]propan-2-ol

• ChemBase编号: 167554
• 分子式: C13H26N2O
• 平均质量: 226.35834
• 单一同位素质量: 226.20451346
• SMILES: C1C[C@@H](N(C1)C)CC(C[C@@H]1CCCN1C)O
• Canonical SMILES: OC(C[C@@H]1CCCN1C)C[C@H]1CCCN1C
• InChI: InChI=1S/C13H26N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-13,16H,3-10H2,1-2H3/t11-,12+,13?
• InChIKey: UOJNOOLFFFFKNA-FUNVUKJBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R)-1-(^2H₃)methylpyrrolidin-2-yl]-3-[(2S)-1-(^2H₃)methylpyrrolidin-2-yl]propan-2-ol
• IUPAC传统名: 1-[(2R)-1-(^2H₃)methylpyrrolidin-2-yl]-3-[(2S)-1-(^2H₃)methylpyrrolidin-2-yl]propan-2-ol
• 别名: meso-Dihydrocuscohygrine-d6; 1-Methyl-α-[(1-methyl-2-pyrrolidinyl)methyl]-2-pyrrolidineethanol-d6; Dihydrocuscohygrine-d6

登记号

• PubChem SID: 162261687
• PubChem CID: 71316145

理论计算性质

• Acid pKa: 15.160843
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -5.9620686
• LogD (pH = 7.4): -3.2017279
• Log P: 0.62952757
• 摩尔折射率: 68.1229 cm^3
• 极化性: 26.893944 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ether; Ethyl Acetate; Methanol
• 外观: Light Brown Solid

详细说明

Toronto Research Chemicals - D448832

pro-pro-(s) Dihydrocuscohygrine and pro-pro-(r) Dihydrocuscohygrine mixture. Cuscohygrine (C845000) derivative. An alkaloid compound found in Convolvulus lanatus.

参考文献

• El-Shazly, A. et al.: J. Bioscienc. 63, 321 (2008)