(4aS,8aR)-6-{[4-(pyridin-2-yl)phenyl]methyl}-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 674845
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: [C@@]12(C(=O)O)CN(CC[C@H]1NCCC2)Cc1ccc(c2ncccc2)cc1
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1ccc(cc1)c1ccccn1
• InChI: InChI=1S/C21H25N3O2/c25-20(26)21-10-3-12-23-19(21)9-13-24(15-21)14-16-5-7-17(8-6-16)18-4-1-2-11-22-18/h1-2,4-8,11,19,23H,3,9-10,12-15H2,(H,25,26)/t19-,21+/m1/s1
• InChIKey: KWMMNNJKCPBIMN-CTNGQTDRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-{[4-(pyridin-2-yl)phenyl]methyl}-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC Traditional name: (4aS,8aR)-6-{[4-(pyridin-2-yl)phenyl]methyl}-octahydro-1,6-naphthyridine-4a-carboxylic acid
• Synonyms: (4aS*,8aR*)-6-[4-(2-pyridinyl)benzyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.982461
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5721014
• LogD (pH = 7.4): -0.7768792
• Log P: -0.069317885
• Molar Refractivity: 100.7103 cm^3
• Polarizability: 40.919502 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.57
• LOG S: -6.03
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4