1-acetyl-N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-1,2,3,4-tetrahydroquinoline-6-sulfonamide

• ChemBase ID: 759466
• Molecular Formular: C20H29N3O3S
• Molecular Mass: 391.52756
• Monoisotopic Mass: 391.1929628
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](NC2CCCC2)CC1)c1cc2c(N(C(=O)C)CCC2)cc1
• Canonical SMILES: CC(=O)N1CCCc2c1ccc(c2)S(=O)(=O)N[C@H]1CC[C@H]1NC1CCCC1
• InChI: InChI=1S/C20H29N3O3S/c1-14(24)23-12-4-5-15-13-17(8-11-20(15)23)27(25,26)22-19-10-9-18(19)21-16-6-2-3-7-16/h8,11,13,16,18-19,21-22H,2-7,9-10,12H2,1H3/t18-,19+/m1/s1
• InChIKey: BSKUSTJMAUTYMT-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-1,2,3,4-tetrahydroquinoline-6-sulfonamide
• IUPAC Traditional name: 1-acetyl-N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
• Synonyms: 1-acetyl-N-[(1S*,2R*)-2-(cyclopentylamino)cyclobutyl]-1,2,3,4-tetrahydro-6-quinolinesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.222478
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2361921
• LogD (pH = 7.4): -0.0041794847
• Log P: 1.6295506
• Molar Refractivity: 105.0211 cm^3
• Polarizability: 41.925053 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.5
• LOG S: -4.19
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4