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

• ChemBase ID: 860102
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: [C@@]12(C(=O)O)CN(Cc3c(nccc3)N)CC[C@H]1NCCC2
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1cccnc1N
• InChI: InChI=1S/C15H22N4O2/c16-13-11(3-1-6-18-13)9-19-8-4-12-15(10-19,14(20)21)5-2-7-17-12/h1,3,6,12,17H,2,4-5,7-10H2,(H2,16,18)(H,20,21)/t12-,15+/m1/s1
• InChIKey: HVBBWYOUHYBYAV-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7168987
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.1754565
• LogD (pH = 7.4): -2.5432897
• Log P: -2.2624695
• Molar Refractivity: 80.96 cm^3
• Polarizability: 31.097311 Å^3
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.56
• LOG S: -3.87
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 3