2-(2H-1,3-benzodioxol-5-yl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 656176
• 分子式: C15H19NO4
• 平均质量: 277.31566
• 单一同位素质量: 277.13140809
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H19NO4/c1-10-7-16(8-15(10,2)18)14(17)6-11-3-4-12-13(5-11)20-9-19-12/h3-5,10,18H,6-9H2,1-2H3/t10-,15+/m1/s1
• InChIKey: MZZZAZJQJMNUTD-BMIGLBTASA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-(1,3-benzodioxol-5-ylacetyl)-3,4-dimethylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.369426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.89263713
• LogD (pH = 7.4): 0.89263713
• Log P: 0.8926372
• 摩尔折射率: 72.6616 cm^3
• 极化性: 28.649942 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.25
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 2