1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-(naphthalen-2-yl)ethan-1-one

• ChemBase ID: 865658
• Molecular Formular: C23H30N2O3
• Molecular Mass: 382.4959
• Monoisotopic Mass: 382.22564283
• SMILES: N1(C(=O)Cc2cc3c(cc2)cccc3)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)C(=O)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H30N2O3/c26-16-21-15-25(14-20(21)13-24-9-7-22(27)8-10-24)23(28)12-17-5-6-18-3-1-2-4-19(18)11-17/h1-6,11,20-22,26-27H,7-10,12-16H2/t20-,21-/m1/s1
• InChIKey: AUENKGQRPZPZAQ-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-(naphthalen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-(naphthalen-2-yl)ethanone
• Synonyms: 1-{[(3R*,4R*)-4-(hydroxymethyl)-1-(2-naphthylacetyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.981174
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4912078
• LogD (pH = 7.4): -0.82567084
• Log P: 0.6131858
• Molar Refractivity: 111.0265 cm^3
• Polarizability: 44.297768 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.05
• LOG S: -2.88
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5