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

• ChemBase ID: 747209
• Molecular Formular: C15H20N4O4
• Molecular Mass: 320.3437
• Monoisotopic Mass: 320.14845514
• SMILES: [C@@]12([C@H](N(CC(=O)O)CCC2)CCN(C1)c1nccnc1)C(=O)O
• Canonical SMILES: OC(=O)CN1CCC[C@]2([C@H]1CCN(C2)c1cnccn1)C(=O)O
• InChI: InChI=1S/C15H20N4O4/c20-13(21)9-18-6-1-3-15(14(22)23)10-19(7-2-11(15)18)12-8-16-4-5-17-12/h4-5,8,11H,1-3,6-7,9-10H2,(H,20,21)(H,22,23)/t11-,15+/m1/s1
• InChIKey: FDMFGTUFAFAAPK-ABAIWWIYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.8713634
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -5.0985594
• LogD (pH = 7.4): -6.291495
• Log P: -3.0783386
• Molar Refractivity: 81.3679 cm^3
• Polarizability: 31.141397 Å^3
• Polar Surface Area: 106.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.59
• LOG S: -4.11
• Polar Surface Area: 106.86 Å^2
• Rotatable Bonds: 4