(4aS,8aR)-6-(1-benzofuran-2-sulfonyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 544292
• Molecular Formular: C17H20N2O5S
• Molecular Mass: 364.4161
• Monoisotopic Mass: 364.10929275
• SMILES: S(=O)(=O)(c1oc2c(c1)cccc2)N1C[C@]2(C(=O)O)[C@@H](CC1)NCCC2
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)S(=O)(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C17H20N2O5S/c20-16(21)17-7-3-8-18-14(17)6-9-19(11-17)25(22,23)15-10-12-4-1-2-5-13(12)24-15/h1-2,4-5,10,14,18H,3,6-9,11H2,(H,20,21)/t14-,17+/m1/s1
• InChIKey: JPGDGLIMUQWZJA-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(1-benzofuran-2-sulfonyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC Traditional name: (4aS,8aR)-6-(1-benzofuran-2-sulfonyl)-octahydro-1,6-naphthyridine-4a-carboxylic acid
• Synonyms: (4aS*,8aR*)-6-(1-benzofuran-2-ylsulfonyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.349502
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4207758
• LogD (pH = 7.4): -1.4187633
• Log P: -1.4185101
• Molar Refractivity: 89.606 cm^3
• Polarizability: 37.185356 Å^3
• Polar Surface Area: 99.85 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: 2.13
• LOG S: -5.75
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 2