(4aS,8aR)-6-(1-benzofuran-5-carbonyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 547712
• Molecular Formular: C18H20N2O4
• Molecular Mass: 328.3624
• Monoisotopic Mass: 328.14230713
• SMILES: [C@]12(CN(C(=O)c3cc4c(occ4)cc3)CC[C@H]1NCCC2)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1ccc2c(c1)cco2
• InChI: InChI=1S/C18H20N2O4/c21-16(13-2-3-14-12(10-13)5-9-24-14)20-8-4-15-18(11-20,17(22)23)6-1-7-19-15/h2-3,5,9-10,15,19H,1,4,6-8,11H2,(H,22,23)/t15-,18+/m1/s1
• InChIKey: WZDZMNHMPDAQSL-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(1-benzofuran-5-carbonyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC Traditional name: (4aS,8aR)-6-(1-benzofuran-5-carbonyl)-octahydro-1,6-naphthyridine-4a-carboxylic acid
• Synonyms: (4aS*,8aR*)-6-(1-benzofuran-5-ylcarbonyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6801283
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2682685
• LogD (pH = 7.4): -1.2634168
• Log P: -1.2632208
• Molar Refractivity: 87.2732 cm^3
• Polarizability: 34.70018 Å^3
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.24
• LOG S: -2.65
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 2