3-(carbamoylmethoxy)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide

• ChemBase ID: 757805
• Molecular Formular: C15H21N3O4
• Molecular Mass: 307.34494
• Monoisotopic Mass: 307.15320617
• SMILES: N1([C@@H](C[C@@H](NC(=O)c2cc(OCC(=O)N)ccc2)C1)CO)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C15H21N3O4/c1-18-7-11(6-12(18)8-19)17-15(21)10-3-2-4-13(5-10)22-9-14(16)20/h2-5,11-12,19H,6-9H2,1H3,(H2,16,20)(H,17,21)/t11-,12+/m1/s1
• InChIKey: VYDSKPSMYMBVFG-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(carbamoylmethoxy)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide
• IUPAC Traditional name: 3-(carbamoylmethoxy)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide
• Synonyms: 3-(2-amino-2-oxoethoxy)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.410255
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.4274135
• LogD (pH = 7.4): -1.6860634
• Log P: -1.102557
• Molar Refractivity: 80.9513 cm^3
• Polarizability: 31.245983 Å^3
• Polar Surface Area: 104.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.61
• LOG S: -2.23
• Polar Surface Area: 104.89 Å^2
• Rotatable Bonds: 6