1-{2-[(3R,4R)-3-(hydroxymethyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidine-1-carbonyl]phenyl}ethan-1-one

• ChemBase ID: 370447
• Molecular Formular: C21H30N2O4
• Molecular Mass: 374.4739
• Monoisotopic Mass: 374.22055745
• SMILES: N1(C(=O)c2c(C(=O)C)cccc2)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)C(=O)c1ccccc1C(=O)C
• InChI: InChI=1S/C21H30N2O4/c1-15(26)19-4-2-3-5-20(19)21(27)23-11-17(18(12-23)14-25)10-22-8-6-16(13-24)7-9-22/h2-5,16-18,24-25H,6-14H2,1H3/t17-,18-/m1/s1
• InChIKey: UBPGZSAWSXICGJ-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.976805
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0940375
• LogD (pH = 7.4): -1.3251768
• Log P: -0.33820802
• Molar Refractivity: 105.7457 cm^3
• Polarizability: 40.31457 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.62
• LOG S: -1.86
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 6