2-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-7-methyl-4H-chromen-4-one

• ChemBase ID: 410965
• Molecular Formular: C20H26N2O5
• Molecular Mass: 374.43084
• Monoisotopic Mass: 374.18417194
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCO)C)cc(=O)c2c(o1)cc(cc2)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(=O)c2c(o1)cc(cc2)C)C
• InChI: InChI=1S/C20H26N2O5/c1-13-3-4-16-17(25)8-19(27-18(16)7-13)20(26)22-10-14(15(11-22)12-24)9-21(2)5-6-23/h3-4,7-8,14-15,23-24H,5-6,9-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: UARFBTSPRSCUOM-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-7-methyl-4H-chromen-4-one
• IUPAC Traditional name: 2-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-7-methylchromen-4-one
• Synonyms: 2-{[(3R*,4R*)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-7-methyl-4H-chromen-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.210482
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.9064136
• LogD (pH = 7.4): -1.1348885
• Log P: -0.18491817
• Molar Refractivity: 103.4133 cm^3
• Polarizability: 39.06499 Å^3
• Polar Surface Area: 90.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.68
• LOG S: -2.66
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 6