2-({[(3R,4R)-4-(hydroxymethyl)-1-(2-methyl-4-phenylpyridine-3-carbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase ID: 543769
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: N1(C(=O)c2c(c3ccccc3)ccnc2C)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1c(C)nccc1c1ccccc1)C
• InChI: InChI=1S/C22H29N3O3/c1-16-21(20(8-9-23-16)17-6-4-3-5-7-17)22(28)25-13-18(19(14-25)15-27)12-24(2)10-11-26/h3-9,18-19,26-27H,10-15H2,1-2H3/t18-,19-/m1/s1
• InChIKey: ZFTOPRBJVUKISD-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(2-methyl-4-phenylpyridine-3-carbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(2-methyl-4-phenylpyridine-3-carbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• Synonyms: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[(2-methyl-4-phenylpyridin-3-yl)carbonyl]pyrrolidin-3-yl}methyl)(methyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.195634
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1090357
• LogD (pH = 7.4): -1.4100947
• Log P: 0.19630522
• Molar Refractivity: 110.6637 cm^3
• Polarizability: 43.59189 Å^3
• Polar Surface Area: 76.9 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: -0.14
• LOG S: -3.19
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 7