2-{5-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase ID: 862577
• Molecular Formular: C20H28N4O4
• Molecular Mass: 388.46072
• Monoisotopic Mass: 388.2110554
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCOC)C)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1[nH]nc(c1)c1ccccc1O)C
• InChI: InChI=1S/C20H28N4O4/c1-23(7-8-28-2)10-14-11-24(12-15(14)13-25)20(27)18-9-17(21-22-18)16-5-3-4-6-19(16)26/h3-6,9,14-15,25-26H,7-8,10-13H2,1-2H3,(H,21,22)/t14-,15-/m1/s1
• InChIKey: USAKVSKVSRYAIR-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.051739
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.9274213
• LogD (pH = 7.4): -1.3150774
• Log P: -0.4934747
• Molar Refractivity: 108.1541 cm^3
• Polarizability: 42.06186 Å^3
• Polar Surface Area: 101.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -2.66
• LOG S: -0.49
• Polar Surface Area: 101.92 Å^2
• Rotatable Bonds: 8