4-[(4aS,8aR)-1-(2-methylpropyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]-4-oxobutane-1-sulfonamide

• ChemBase ID: 826415
• Molecular Formular: C16H29N3O4S
• Molecular Mass: 359.48416
• Monoisotopic Mass: 359.18787742
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCCS(=O)(=O)N)CC2)CCC1=O)CC(C)C
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCCS(=O)(=O)N)C
• InChI: InChI=1S/C16H29N3O4S/c1-12(2)10-19-14-7-8-18(11-13(14)5-6-16(19)21)15(20)4-3-9-24(17,22)23/h12-14H,3-11H2,1-2H3,(H2,17,22,23)/t13-,14+/m0/s1
• InChIKey: PCLWNWMATZFZTQ-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4aS,8aR)-1-(2-methylpropyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]-4-oxobutane-1-sulfonamide
• IUPAC Traditional name: 4-[(4aS,8aR)-1-(2-methylpropyl)-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]-4-oxobutane-1-sulfonamide
• Synonyms: 4-[(4aS*,8aR*)-1-isobutyl-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]-4-oxo-1-butanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700947
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9694263
• LogD (pH = 7.4): -0.96944433
• Log P: -0.969425
• Molar Refractivity: 91.4519 cm^3
• Polarizability: 36.548008 Å^3
• Polar Surface Area: 100.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.25
• LOG S: -3.35
• Polar Surface Area: 100.78 Å^2
• Rotatable Bonds: 6