1-[(2R)-1-methylpyrrolidin-2-yl](3,3,3-2H3)propan-2-one

• ChemBase编号: 171468
• 分子式: C8H15NO
• 平均质量: 141.2108
• 单一同位素质量: 141.11536411
• SMILES: C1C[C@@H](N(C1)C)CC(=O)C
• Canonical SMILES: CC(=O)C[C@H]1CCCN1C
• InChI: InChI=1S/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/t8-/m1/s1
• InChIKey: ADKXZIOQKHHDNQ-MRVPVSSYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R)-1-methylpyrrolidin-2-yl](3,3,3-^2H₃)propan-2-one
• IUPAC传统名: 1-[(2R)-1-methylpyrrolidin-2-yl](3,3,3-^2H₃)propan-2-one
• 别名: 1-[(2R)-1-(Methyl-d3)-2-pyrrolidinyl]-2-propanone; (+)-Hygrine-d3; (+)-N-(Methyl-d3)-2-acetonylpyrrolidine; (R)-(+)-Hygrine-d3; D-(+)-Hygrine-d3; Hygrine-d3

登记号

• PubChem SID: 164227378
• PubChem CID: 71749427

理论计算性质

• Acid pKa: 18.5427
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.613609
• LogD (pH = 7.4): -1.1645176
• Log P: 0.7003556
• 摩尔折射率: 41.5344 cm^3
• 极化性: 16.334124 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H997502

Labelled Hygrine. A pyrrolidine alkaloid derivative having antispasmodic activity. Occurs in leaves of Erythroxylon coca Lam., and is the immediate precursor of Cuscohygrine in Scopolia lurida and also of Hyoscyamine in Datura stramonium.

参考文献

• Gambaro, V., et al.: Phytochemistry, 22, 1838 (1983)
• Hashimoto, T., et al.: J. Biol. Chem., 266, 4648 (1983)
• Zarate, R., et al.: J. Chem. Ecol., 23, 2059 (1983)