N-[(1R,3R)-3-aminocyclopentyl]-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide

• ChemBase ID: 354863
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C15H20N4O2/c16-10-5-6-11(9-10)17-14(20)7-8-19-13-4-2-1-3-12(13)18-15(19)21/h1-4,10-11H,5-9,16H2,(H,17,20)(H,18,21)/t10-,11-/m1/s1
• InChIKey: LTQRSLKNBJIMHH-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.912621
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.9083312
• LogD (pH = 7.4): -2.3591745
• Log P: 0.11044578
• Molar Refractivity: 80.3102 cm^3
• Polarizability: 30.51032 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.3
• LOG S: -2.36
• Polar Surface Area: 92.91 Å^2
• Rotatable Bonds: 4