5-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenol

• ChemBase ID: 694186
• Molecular Formular: C19H31N3O3
• Molecular Mass: 349.46774
• Monoisotopic Mass: 349.23654187
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)C[C@H]([C@H](C1)CO)CN(CCN(C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)C(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C19H31N3O3/c1-14-5-6-15(9-18(14)24)19(25)22-11-16(17(12-22)13-23)10-21(4)8-7-20(2)3/h5-6,9,16-17,23-24H,7-8,10-13H2,1-4H3/t16-,17-/m1/s1
• InChIKey: SGSHXSIOTYWITD-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenol
• IUPAC Traditional name: 5-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenol
• Synonyms: 5-{[(3R*,4R*)-3-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-2-methylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.654671
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.115624
• LogD (pH = 7.4): -1.4854589
• Log P: -0.22286694
• Molar Refractivity: 101.8418 cm^3
• Polarizability: 38.73101 Å^3
• Polar Surface Area: 67.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.26
• LOG S: -2.26
• Polar Surface Area: 67.25 Å^2
• Rotatable Bonds: 7