[(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(4-methylbenzoyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 552725
• Molecular Formular: C19H31N3O2
• Molecular Mass: 333.46834
• Monoisotopic Mass: 333.24162725
• SMILES: N1(C(=O)c2ccc(cc2)C)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(cc1)C
• InChI: InChI=1S/C19H31N3O2/c1-15-5-7-16(8-6-15)19(24)22-12-17(18(13-22)14-23)11-21(4)10-9-20(2)3/h5-8,17-18,23H,9-14H2,1-4H3/t17-,18-/m1/s1
• InChIKey: LNRHXYUDENWLAC-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(4-methylbenzoyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(4-methylbenzoyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-(4-methylbenzoyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8197918
• LogD (pH = 7.4): -1.2039814
• Log P: 0.85755
• Molar Refractivity: 99.8609 cm^3
• Polarizability: 38.125885 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.09
• LOG S: -3.02
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 7