4-hydroxy-N-[(3-hydroxypyrrolidin-3-yl)methyl]-2-methylbenzamide

• ChemBase ID: 839776
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: C(=O)(c1c(cc(cc1)O)C)NCC1(CCNC1)O
• Canonical SMILES: Oc1ccc(c(c1)C)C(=O)NCC1(O)CNCC1
• InChI: InChI=1S/C13H18N2O3/c1-9-6-10(16)2-3-11(9)12(17)15-8-13(18)4-5-14-7-13/h2-3,6,14,16,18H,4-5,7-8H2,1H3,(H,15,17)
• InChIKey: AZPZLURUHUALJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-[(3-hydroxypyrrolidin-3-yl)methyl]-2-methylbenzamide
• IUPAC Traditional name: 4-hydroxy-N-[(3-hydroxypyrrolidin-3-yl)methyl]-2-methylbenzamide
• Synonyms: 4-hydroxy-N-[(3-hydroxypyrrolidin-3-yl)methyl]-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.591639
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -3.118126
• LogD (pH = 7.4): -2.1704679
• Log P: -1.1303458
• Molar Refractivity: 68.5281 cm^3
• Polarizability: 26.173279 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.05
• LOG S: -1.71
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 3