N-[(1R,3R)-3-aminocyclopentyl]-4-[(2-hydroxyethyl)sulfanyl]benzamide

• ChemBase ID: 839095
• Molecular Formular: C14H20N2O2S
• Molecular Mass: 280.3858
• Monoisotopic Mass: 280.12454889
• SMILES: C(=O)(N[C@H]1C[C@H](N)CC1)c1ccc(SCCO)cc1
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N[C@@H]1CC[C@H](C1)N
• InChI: InChI=1S/C14H20N2O2S/c15-11-3-4-12(9-11)16-14(18)10-1-5-13(6-2-10)19-8-7-17/h1-2,5-6,11-12,17H,3-4,7-9,15H2,(H,16,18)/t11-,12-/m1/s1
• InChIKey: OAXPWFANDTXHHT-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-4-[(2-hydroxyethyl)sulfanyl]benzamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-4-[(2-hydroxyethyl)sulfanyl]benzamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-4-[(2-hydroxyethyl)thio]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.848044
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.5044785
• LogD (pH = 7.4): -1.955338
• Log P: 0.5142994
• Molar Refractivity: 78.9841 cm^3
• Polarizability: 30.512102 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.71
• LOG S: -1.85
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 5