3-(1H-1,3-benzodiazol-2-yl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]propanamide

• ChemBase ID: 616093
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)NCC1(CCNC1)O
• Canonical SMILES: O=C(NCC1(O)CNCC1)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H20N4O2/c20-14(17-10-15(21)7-8-16-9-15)6-5-13-18-11-3-1-2-4-12(11)19-13/h1-4,16,21H,5-10H2,(H,17,20)(H,18,19)
• InChIKey: GSLREJRNCRJRAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]propanamide
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]propanamide
• Synonyms: 3-(1H-benzimidazol-2-yl)-N-[(3-hydroxy-3-pyrrolidinyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.838637
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -4.0253973
• LogD (pH = 7.4): -3.388757
• Log P: -0.7186773
• Molar Refractivity: 78.4943 cm^3
• Polarizability: 31.998886 Å^3
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.47
• LOG S: -2.21
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 5