N-[(1R,3R)-3-aminocyclopentyl]-N'-(3-hydroxyphenyl)butanediamide

• ChemBase ID: 542415
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: C(=O)(Nc1cc(O)ccc1)CCC(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)CCC(=O)Nc1cccc(c1)O
• InChI: InChI=1S/C15H21N3O3/c16-10-4-5-12(8-10)18-15(21)7-6-14(20)17-11-2-1-3-13(19)9-11/h1-3,9-10,12,19H,4-8,16H2,(H,17,20)(H,18,21)/t10-,12-/m1/s1
• InChIKey: HVKKKBWSCYYQPE-ZYHUDNBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-N'-(3-hydroxyphenyl)butanediamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-N'-(3-hydroxyphenyl)succinamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-N'-(3-hydroxyphenyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.168947
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -3.0723674
• LogD (pH = 7.4): -2.3686774
• Log P: -0.9702067
• Molar Refractivity: 80.2107 cm^3
• Polarizability: 30.726183 Å^3
• Polar Surface Area: 104.45 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: -0.43
• LOG S: -2.27
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 5