(3R,4R)-1-(6,7-diethoxy-3-methyl-1-benzofuran-2-carbonyl)-3,4-dimethylpyrrolidin-3-ol

• ChemBase编号: 531686
• 分子式: C20H27NO5
• 平均质量: 361.43208
• 单一同位素质量: 361.18892297
• SMILES: c1(C(=O)N2C[C@@]([C@@H](C2)C)(O)C)oc2c(c1C)ccc(c2OCC)OCC
• Canonical SMILES: CCOc1c(OCC)ccc2c1oc(c2C)C(=O)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C20H27NO5/c1-6-24-15-9-8-14-13(4)16(26-17(14)18(15)25-7-2)19(22)21-10-12(3)20(5,23)11-21/h8-9,12,23H,6-7,10-11H2,1-5H3/t12-,20+/m1/s1
• InChIKey: MLWGKUNRVHATOJ-ODXCJYRJSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(6,7-diethoxy-3-methyl-1-benzofuran-2-carbonyl)-3,4-dimethylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-(6,7-diethoxy-3-methyl-1-benzofuran-2-carbonyl)-3,4-dimethylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-[(6,7-diethoxy-3-methyl-1-benzofuran-2-yl)carbonyl]-3,4-dimethylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.368704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2800577
• LogD (pH = 7.4): 2.2800577
• Log P: 2.2800577
• 摩尔折射率: 99.0267 cm^3
• 极化性: 38.979378 Å^3
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.12
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 5