N-{[(2S,4S)-4-fluoro-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidin-2-yl]methyl}ethane-1-sulfonamide

• ChemBase ID: 726105
• Molecular Formular: C17H24FN3O3S
• Molecular Mass: 369.4541632
• Monoisotopic Mass: 369.15224086
• SMILES: N1(C(=O)[C@@H]2NCc3c(C2)cccc3)[C@@H](C[C@@H](C1)F)CNS(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)NC[C@@H]1C[C@@H](CN1C(=O)[C@@H]1NCc2c(C1)cccc2)F
• InChI: InChI=1S/C17H24FN3O3S/c1-2-25(23,24)20-10-15-8-14(18)11-21(15)17(22)16-7-12-5-3-4-6-13(12)9-19-16/h3-6,14-16,19-20H,2,7-11H2,1H3/t14-,15-,16+/m0/s1
• InChIKey: JCNFCSJMXMXSDX-HRCADAONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoro-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidin-2-yl]methyl}ethane-1-sulfonamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoro-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidin-2-yl]methyl}ethanesulfonamide
• Synonyms: N-({(2S,4S)-4-fluoro-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-ylcarbonyl]pyrrolidin-2-yl}methyl)ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.772581
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2074497
• LogD (pH = 7.4): -0.4826957
• Log P: 0.13668974
• Molar Refractivity: 92.7651 cm^3
• Polarizability: 36.92661 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: 0.26
• LOG S: -3.43
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4