(4aS,8aR)-1-[(2-aminopyridin-3-yl)methyl]-6-(pyrazin-2-yl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 683225
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: [C@@]12([C@H](N(Cc3c(nccc3)N)CCC2)CCN(C1)c1nccnc1)C(=O)O
• Canonical SMILES: Nc1ncccc1CN1CCC[C@]2([C@H]1CCN(C2)c1nccnc1)C(=O)O
• InChI: InChI=1S/C19H24N6O2/c20-17-14(3-1-6-23-17)12-24-9-2-5-19(18(26)27)13-25(10-4-15(19)24)16-11-21-7-8-22-16/h1,3,6-8,11,15H,2,4-5,9-10,12-13H2,(H2,20,23)(H,26,27)/t15-,19+/m1/s1
• InChIKey: YIGJLGHNNJGKGO-BEFAXECRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-[(2-aminopyridin-3-yl)methyl]-6-(pyrazin-2-yl)-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC Traditional name: (4aS,8aR)-1-[(2-aminopyridin-3-yl)methyl]-6-(pyrazin-2-yl)-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
• Synonyms: (4aS*,8aR*)-1-[(2-amino-3-pyridinyl)methyl]-6-(2-pyrazinyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9873445
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.108709
• LogD (pH = 7.4): -2.067396
• Log P: -2.0606802
• Molar Refractivity: 102.7529 cm^3
• Polarizability: 38.52734 Å^3
• Polar Surface Area: 108.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.66
• LOG S: -4.52
• Polar Surface Area: 108.47 Å^2
• Rotatable Bonds: 4