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

• ChemBase ID: 531686
• Molecular Formular: C20H27NO5
• Molecular Mass: 361.43208
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(6,7-diethoxy-3-methyl-1-benzofuran-2-carbonyl)-3,4-dimethylpyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-(6,7-diethoxy-3-methyl-1-benzofuran-2-carbonyl)-3,4-dimethylpyrrolidin-3-ol
• Synonyms: (3R*,4R*)-1-[(6,7-diethoxy-3-methyl-1-benzofuran-2-yl)carbonyl]-3,4-dimethylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.368704
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2800577
• LogD (pH = 7.4): 2.2800577
• Log P: 2.2800577
• Molar Refractivity: 99.0267 cm^3
• Polarizability: 38.979378 Å^3
• Polar Surface Area: 72.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.51
• LOG S: -3.12
• Polar Surface Area: 72.14 Å^2
• Rotatable Bonds: 5