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

• ChemBase ID: 852843
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: [C@@]12([C@H](N(Cc3ncccc3)CCC2)CCN(C1)c1nccnc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CCCN([C@@H]2CCN(C1)c1nccnc1)Cc1ccccn1
• InChI: InChI=1S/C19H23N5O2/c25-18(26)19-6-3-10-23(13-15-4-1-2-7-21-15)16(19)5-11-24(14-19)17-12-20-8-9-22-17/h1-2,4,7-9,12,16H,3,5-6,10-11,13-14H2,(H,25,26)/t16-,19+/m1/s1
• InChIKey: UCAAXQJSHQIEDJ-APWZRJJASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9778996
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.7377645
• LogD (pH = 7.4): -1.7887349
• Log P: -1.7385691
• Molar Refractivity: 97.2168 cm^3
• Polarizability: 37.376896 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.77
• LOG S: -3.21
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 4