(4aS,8aR)-6-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 359949
• Molecular Formular: C14H22N4O4S
• Molecular Mass: 342.41388
• Monoisotopic Mass: 342.1361762
• SMILES: c1(S(=O)(=O)N2C[C@]3(C(=O)O)[C@@H](CC2)NCCC3)nc(n(c1)C)C
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)S(=O)(=O)c1cn(c(n1)C)C
• InChI: InChI=1S/C14H22N4O4S/c1-10-16-12(8-17(10)2)23(21,22)18-7-4-11-14(9-18,13(19)20)5-3-6-15-11/h8,11,15H,3-7,9H2,1-2H3,(H,19,20)/t11-,14+/m1/s1
• InChIKey: ZUZUYPLIIOPPJT-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC Traditional name: (4aS,8aR)-6-(1,2-dimethylimidazol-4-ylsulfonyl)-octahydro-1,6-naphthyridine-4a-carboxylic acid
• Synonyms: (4aS*,8aR*)-6-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5025668
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.850682
• LogD (pH = 7.4): -2.8445399
• Log P: -2.8443668
• Molar Refractivity: 84.1173 cm^3
• Polarizability: 33.241524 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.3
• LOG S: -3.51
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 2