N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-2-(4-methanesulfonylphenyl)acetamide

• ChemBase ID: 393065
• Molecular Formular: C18H26N2O3S
• Molecular Mass: 350.47564
• Monoisotopic Mass: 350.1664137
• SMILES: S(=O)(=O)(c1ccc(CC(=O)N[C@@H]2[C@H](NC3CCCC3)CC2)cc1)C
• Canonical SMILES: O=C(Cc1ccc(cc1)S(=O)(=O)C)N[C@H]1CC[C@H]1NC1CCCC1
• InChI: InChI=1S/C18H26N2O3S/c1-24(22,23)15-8-6-13(7-9-15)12-18(21)20-17-11-10-16(17)19-14-4-2-3-5-14/h6-9,14,16-17,19H,2-5,10-12H2,1H3,(H,20,21)/t16-,17+/m1/s1
• InChIKey: JSKPWXWZWZPDDN-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-2-(4-methanesulfonylphenyl)acetamide
• IUPAC Traditional name: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-2-(4-methanesulfonylphenyl)acetamide
• Synonyms: N-[(1S*,2R*)-2-(cyclopentylamino)cyclobutyl]-2-[4-(methylsulfonyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066988
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8277857
• LogD (pH = 7.4): -1.0275275
• Log P: 1.3836662
• Molar Refractivity: 94.1071 cm^3
• Polarizability: 37.841717 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.04
• LOG S: -3.03
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 6