N-[(3S,4R)-1-[(8-methoxyquinolin-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 667169
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1nc2c(OC)cccc2cc1)C(C)C)C
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C19H27N3O3S/c1-13(2)16-11-22(12-17(16)21-26(4,23)24)10-15-9-8-14-6-5-7-18(25-3)19(14)20-15/h5-9,13,16-17,21H,10-12H2,1-4H3/t16-,17+/m0/s1
• InChIKey: LWTWFCZCGWYZNH-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[(8-methoxyquinolin-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-4-isopropyl-1-[(8-methoxyquinolin-2-yl)methyl]pyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3S*,4R*)-4-isopropyl-1-[(8-methoxy-2-quinolinyl)methyl]-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.453302
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.008345271
• LogD (pH = 7.4): 1.4668217
• Log P: 1.6721127
• Molar Refractivity: 101.5902 cm^3
• Polarizability: 42.14036 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.73
• LOG S: -2.42
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5