(4aS,8aR)-1-(2-propoxyethyl)-6-(pyrazin-2-yl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 433098
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: [C@@]12([C@H](N(CCC2)CCOCCC)CCN(C1)c1nccnc1)C(=O)O
• Canonical SMILES: CCCOCCN1CCC[C@]2([C@H]1CCN(C2)c1cnccn1)C(=O)O
• InChI: InChI=1S/C18H28N4O3/c1-2-11-25-12-10-21-8-3-5-18(17(23)24)14-22(9-4-15(18)21)16-13-19-6-7-20-16/h6-7,13,15H,2-5,8-12,14H2,1H3,(H,23,24)/t15-,18+/m1/s1
• InChIKey: IQOIQKMDCLKOKO-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(2-propoxyethyl)-6-(pyrazin-2-yl)-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC Traditional name: (4aS,8aR)-1-(2-propoxyethyl)-6-(pyrazin-2-yl)-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
• Synonyms: (4aS*,8aR*)-1-(2-propoxyethyl)-6-(2-pyrazinyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4165783
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.4940311
• LogD (pH = 7.4): -1.540391
• Log P: -1.4934609
• Molar Refractivity: 95.5994 cm^3
• Polarizability: 36.756847 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.59
• LOG S: -5.17
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 7