(2S,4R)-4-amino-1-[(2-hydroxy-4-methylquinolin-6-yl)sulfonyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 499209
• Molecular Formular: C16H20N4O4S
• Molecular Mass: 364.4194
• Monoisotopic Mass: 364.12052614
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NC)C[C@H](C1)N)c1cc2c(nc(cc2C)O)cc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1ccc2c(c1)c(C)cc(n2)O)N
• InChI: InChI=1S/C16H20N4O4S/c1-9-5-15(21)19-13-4-3-11(7-12(9)13)25(23,24)20-8-10(17)6-14(20)16(22)18-2/h3-5,7,10,14H,6,8,17H2,1-2H3,(H,18,22)(H,19,21)/t10-,14+/m1/s1
• InChIKey: PTBMZYWSHMDJGZ-YGRLFVJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[(2-hydroxy-4-methylquinolin-6-yl)sulfonyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(2-hydroxy-4-methylquinolin-6-ylsulfonyl)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-[(2-hydroxy-4-methylquinolin-6-yl)sulfonyl]-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.208939
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.6871722
• LogD (pH = 7.4): -1.4622588
• Log P: 0.24648808
• Molar Refractivity: 92.3314 cm^3
• Polarizability: 37.662884 Å^3
• Polar Surface Area: 125.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.06
• LOG S: -3.22
• Polar Surface Area: 125.62 Å^2
• Rotatable Bonds: 2