N-methyl-2-[(2R)-5-oxopyrrolidine-2-carbonyl]-N-(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 686426
• Molecular Formular: C18H25N3O4S
• Molecular Mass: 379.4738
• Monoisotopic Mass: 379.1565773
• SMILES: S(=O)(=O)(N(C(C)C)C)c1cc2c(CN(C(=O)[C@@H]3NC(=O)CC3)CC2)cc1
• Canonical SMILES: O=C1CC[C@@H](N1)C(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)N(C(C)C)C
• InChI: InChI=1S/C18H25N3O4S/c1-12(2)20(3)26(24,25)15-5-4-14-11-21(9-8-13(14)10-15)18(23)16-6-7-17(22)19-16/h4-5,10,12,16H,6-9,11H2,1-3H3,(H,19,22)/t16-/m1/s1
• InChIKey: IWQNFEFCGNMKRI-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[(2R)-5-oxopyrrolidine-2-carbonyl]-N-(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: N-isopropyl-N-methyl-2-[(2R)-5-oxopyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: N-isopropyl-N-methyl-2-(5-oxo-D-prolyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.613695
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34186435
• LogD (pH = 7.4): 0.34163216
• Log P: 0.34186733
• Molar Refractivity: 98.7443 cm^3
• Polarizability: 38.7057 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: -0.42
• LOG S: -2.92