[(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-[(2,4,6-trimethylphenyl)methyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 520255
• Molecular Formular: C21H37N3O
• Molecular Mass: 347.53798
• Monoisotopic Mass: 347.29366282
• SMILES: N1(Cc2c(cc(cc2C)C)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)Cc1c(C)cc(cc1C)C
• InChI: InChI=1S/C21H37N3O/c1-16-9-17(2)21(18(3)10-16)14-24-12-19(20(13-24)15-25)11-23(6)8-7-22(4)5/h9-10,19-20,25H,7-8,11-15H2,1-6H3/t19-,20-/m1/s1
• InChIKey: WVLGTQZNSCAVGJ-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-[(2,4,6-trimethylphenyl)methyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-[(2,4,6-trimethylphenyl)methyl]pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-(mesitylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.418183
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.181675
• LogD (pH = 7.4): -1.7982562
• Log P: 2.5277972
• Molar Refractivity: 109.6142 cm^3
• Polarizability: 42.226566 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -2.86
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 8