N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide

• ChemBase ID: 646592
• Molecular Formular: C20H28N2O3S
• Molecular Mass: 376.51292
• Monoisotopic Mass: 376.18206377
• SMILES: N(C(=O)CCSc1cc2c(OCCO2)cc1)[C@@H]1[C@H](NC2CCCC2)CC1
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCCC1)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H28N2O3S/c23-20(22-17-7-6-16(17)21-14-3-1-2-4-14)9-12-26-15-5-8-18-19(13-15)25-11-10-24-18/h5,8,13-14,16-17,21H,1-4,6-7,9-12H2,(H,22,23)/t16-,17+/m1/s1
• InChIKey: QDIZQMHCRQIATN-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
• IUPAC Traditional name: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
• Synonyms: N-[(1S*,2R*)-2-(cyclopentylamino)cyclobutyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.248728
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.55327696
• LogD (pH = 7.4): 0.24695753
• Log P: 2.6581771
• Molar Refractivity: 103.3454 cm^3
• Polarizability: 41.056965 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.79
• LOG S: -4.33
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 7