[(3R,4R)-1-[4-(furan-2-yl)benzoyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase ID: 706276
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: N1(C(=O)c2ccc(c3occc3)cc2)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(cc1)c1ccco1)C
• InChI: InChI=1S/C21H28N2O4/c1-22(9-11-26-2)12-18-13-23(14-19(18)15-24)21(25)17-7-5-16(6-8-17)20-4-3-10-27-20/h3-8,10,18-19,24H,9,11-15H2,1-2H3/t18-,19-/m1/s1
• InChIKey: ZEWVQKJQNYZOLA-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-[4-(furan-2-yl)benzoyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-[4-(furan-2-yl)benzoyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• Synonyms: ((3R*,4R*)-1-[4-(2-furyl)benzoyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.417324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1822455
• LogD (pH = 7.4): -0.56072265
• Log P: 0.98598063
• Molar Refractivity: 105.3712 cm^3
• Polarizability: 41.499035 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 1
• Log P: -0.47
• LOG S: -2.82