(5S)-5-{7-[(4-methylpiperazin-1-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline-2-carbonyl}pyrrolidin-2-one

• ChemBase ID: 699592
• Molecular Formular: C19H26N4O4S
• Molecular Mass: 406.49914
• Monoisotopic Mass: 406.16747633
• SMILES: S(=O)(=O)(N1CCN(CC1)C)c1cc2CN(C(=O)[C@H]3NC(=O)CC3)CCc2cc1
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C19H26N4O4S/c1-21-8-10-23(11-9-21)28(26,27)16-3-2-14-6-7-22(13-15(14)12-16)19(25)17-4-5-18(24)20-17/h2-3,12,17H,4-11,13H2,1H3,(H,20,24)/t17-/m0/s1
• InChIKey: NVDNRGUHNQCNLB-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-5-{7-[(4-methylpiperazin-1-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline-2-carbonyl}pyrrolidin-2-one
• IUPAC Traditional name: (5S)-5-[7-(4-methylpiperazin-1-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrrolidin-2-one
• Synonyms: (5S)-5-{[7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.5944805
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2140951
• LogD (pH = 7.4): -0.6021414
• Log P: -0.58439606
• Molar Refractivity: 105.627 cm^3
• Polarizability: 41.351246 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.15
• LOG S: -2.49
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 2