3-[(3R,4R)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]naphthalen-2-ol

• ChemBase ID: 746571
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: N1(C(=O)c2cc3c(cc2O)cccc3)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc2ccccc2cc1O)CC
• InChI: InChI=1S/C21H28N2O4/c1-2-22(7-8-24)11-17-12-23(13-18(17)14-25)21(27)19-9-15-5-3-4-6-16(15)10-20(19)26/h3-6,9-10,17-18,24-26H,2,7-8,11-14H2,1H3/t17-,18-/m1/s1
• InChIKey: VMLBCMKGQAQTOT-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4R)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]naphthalen-2-ol
• IUPAC Traditional name: 3-[(3R,4R)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]naphthalen-2-ol
• Synonyms: 3-{[(3R*,4R*)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-2-naphthol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.928468
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8609912
• LogD (pH = 7.4): -0.35623354
• Log P: 0.09708257
• Molar Refractivity: 106.2726 cm^3
• Polarizability: 41.71873 Å^3
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.77
• LOG S: -1.99
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 7