[(3R,4R)-4-[(dimethylamino)methyl]-1-[4-(hydroxymethyl)benzoyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 530038
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: N1(C(=O)c2ccc(cc2)CO)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1C[C@H]([C@H](C1)CO)CN(C)C
• InChI: InChI=1S/C16H24N2O3/c1-17(2)7-14-8-18(9-15(14)11-20)16(21)13-5-3-12(10-19)4-6-13/h3-6,14-15,19-20H,7-11H2,1-2H3/t14-,15-/m1/s1
• InChIKey: NRUKRIZDIJABRA-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-[(dimethylamino)methyl]-1-[4-(hydroxymethyl)benzoyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-[(dimethylamino)methyl]-1-[4-(hydroxymethyl)benzoyl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[4-(hydroxymethyl)benzoyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.778193
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7353086
• LogD (pH = 7.4): -2.2525697
• Log P: -0.44186565
• Molar Refractivity: 83.6165 cm^3
• Polarizability: 31.768456 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.79
• LOG S: -1.11
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5