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

• ChemBase ID: 324683
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: [C@@]12([C@H](N(Cc3ccccc3)CCC2)CCN(C1)c1nccnc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CCCN([C@@H]2CCN(C1)c1cnccn1)Cc1ccccc1
• InChI: InChI=1S/C20H24N4O2/c25-19(26)20-8-4-11-23(14-16-5-2-1-3-6-16)17(20)7-12-24(15-20)18-13-21-9-10-22-18/h1-3,5-6,9-10,13,17H,4,7-8,11-12,14-15H2,(H,25,26)/t17-,20+/m1/s1
• InChIKey: SSIQTAZPROFNAJ-XLIONFOSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1997893
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6062657
• LogD (pH = 7.4): -0.60667604
• Log P: -0.60508907
• Molar Refractivity: 99.8959 cm^3
• Polarizability: 38.26349 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.27
• LOG S: -5.78
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4