(1S,3R)-3-amino-N-[3-(phenylsulfanyl)propyl]cyclopentane-1-carboxamide

• ChemBase ID: 505436
• Molecular Formular: C15H22N2OS
• Molecular Mass: 278.41298
• Monoisotopic Mass: 278.14528433
• SMILES: C(=O)([C@@H]1C[C@H](N)CC1)NCCCSc1ccccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCCCSc1ccccc1
• InChI: InChI=1S/C15H22N2OS/c16-13-8-7-12(11-13)15(18)17-9-4-10-19-14-5-2-1-3-6-14/h1-3,5-6,12-13H,4,7-11,16H2,(H,17,18)/t12-,13+/m0/s1
• InChIKey: PZZQIQDLQHIUNW-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-amino-N-[3-(phenylsulfanyl)propyl]cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-3-amino-N-[3-(phenylsulfanyl)propyl]cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-3-amino-N-[3-(phenylthio)propyl]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.925318
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2696702
• LogD (pH = 7.4): -0.86539525
• Log P: 1.7548407
• Molar Refractivity: 81.0533 cm^3
• Polarizability: 31.958172 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.57
• LOG S: -2.57
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 6