3-(benzylsulfanyl)-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]propanamide

• ChemBase ID: 522418
• Molecular Formular: C17H26N2OS
• Molecular Mass: 306.46614
• Monoisotopic Mass: 306.17658446
• SMILES: N(C(=O)CCSCc1ccccc1)[C@@H]1[C@H](NC(C)C)CC1
• Canonical SMILES: CC(N[C@@H]1CC[C@@H]1NC(=O)CCSCc1ccccc1)C
• InChI: InChI=1S/C17H26N2OS/c1-13(2)18-15-8-9-16(15)19-17(20)10-11-21-12-14-6-4-3-5-7-14/h3-7,13,15-16,18H,8-12H2,1-2H3,(H,19,20)/t15-,16+/m1/s1
• InChIKey: SYFNYBTYKQDGFN-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzylsulfanyl)-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]propanamide
• IUPAC Traditional name: 3-(benzylsulfanyl)-N-[(1S,2R)-2-(isopropylamino)cyclobutyl]propanamide
• Synonyms: 3-(benzylthio)-N-[(1S*,2R*)-2-(isopropylamino)cyclobutyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.965646
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.39029846
• LogD (pH = 7.4): 0.5498088
• Log P: 2.8065374
• Molar Refractivity: 89.8788 cm^3
• Polarizability: 35.664352 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.11
• LOG S: -3.24
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 8