N-[(1R,3R)-3-aminocyclopentyl]-2-[(3-methoxyphenyl)sulfanyl]acetamide

• ChemBase ID: 817071
• Molecular Formular: C14H20N2O2S
• Molecular Mass: 280.3858
• Monoisotopic Mass: 280.12454889
• SMILES: C(=O)(N[C@H]1C[C@H](N)CC1)CSc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)SCC(=O)N[C@@H]1CC[C@H](C1)N
• InChI: InChI=1S/C14H20N2O2S/c1-18-12-3-2-4-13(8-12)19-9-14(17)16-11-6-5-10(15)7-11/h2-4,8,10-11H,5-7,9,15H2,1H3,(H,16,17)/t10-,11-/m1/s1
• InChIKey: UVVQCCOSCMLCFJ-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.316411
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2032957
• LogD (pH = 7.4): -1.6541595
• Log P: 0.8154821
• Molar Refractivity: 77.9278 cm^3
• Polarizability: 30.787437 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.93
• LOG S: -2.04
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5