(4aS,8aR)-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 553156
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: c1(noc2c1CCCC2)C(=O)N1C[C@]2(C(=O)O)[C@@H](CC1)NCCC2
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O
• InChI: InChI=1S/C17H23N3O4/c21-15(14-11-4-1-2-5-12(11)24-19-14)20-9-6-13-17(10-20,16(22)23)7-3-8-18-13/h13,18H,1-10H2,(H,22,23)/t13-,17+/m1/s1
• InChIKey: UBHNLSADYOJVDU-DYVFJYSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC Traditional name: (4aS,8aR)-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-octahydro-1,6-naphthyridine-4a-carboxylic acid
• Synonyms: (4aS*,8aR*)-6-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4270358
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4583207
• LogD (pH = 7.4): -1.4558175
• Log P: -1.4555756
• Molar Refractivity: 87.0158 cm^3
• Polarizability: 32.8951 Å^3
• Polar Surface Area: 95.67 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: 0.34
• LOG S: -3.23
• Polar Surface Area: 95.67 Å^2
• Rotatable Bonds: 2