4-{[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}benzoic acid

• ChemBase ID: 843525
• Molecular Formular: C17H26N2O4
• Molecular Mass: 322.39934
• Monoisotopic Mass: 322.18925732
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCO)C)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C17H26N2O4/c1-18(6-7-20)9-15-10-19(11-16(15)12-21)8-13-2-4-14(5-3-13)17(22)23/h2-5,15-16,20-21H,6-12H2,1H3,(H,22,23)/t15-,16-/m1/s1
• InChIKey: DDAFXDHENADQPS-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 4-{[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}benzoic acid
• Synonyms: 4-{[(3R*,4R*)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.667422
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.6539607
• LogD (pH = 7.4): -3.0757203
• Log P: -2.8584673
• Molar Refractivity: 90.02 cm^3
• Polarizability: 34.637333 Å^3
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.17
• LOG S: -1.7
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 8