[(4aS,8aR)-6-[3-(1H-1,2,4-triazol-3-yl)benzoyl]-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase ID: 665167
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: N1(C(=O)c2cc(c3nc[nH]n3)ccc2)C[C@@]2([C@@H](CC1)NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1cccc(c1)c1n[nH]cn1
• InChI: InChI=1S/C18H23N5O2/c24-11-18-6-2-7-19-15(18)5-8-23(10-18)17(25)14-4-1-3-13(9-14)16-20-12-21-22-16/h1,3-4,9,12,15,19,24H,2,5-8,10-11H2,(H,20,21,22)/t15-,18-/m1/s1
• InChIKey: JTTOGFRYUYPNCE-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4aS,8aR)-6-[3-(1H-1,2,4-triazol-3-yl)benzoyl]-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC Traditional name: [(4aS,8aR)-6-[3-(1H-1,2,4-triazol-3-yl)benzoyl]-octahydro-1,6-naphthyridin-4a-yl]methanol
• Synonyms: [(4aS*,8aR*)-6-[3-(1H-1,2,4-triazol-3-yl)benzoyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.354349
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.769488
• LogD (pH = 7.4): -1.7692959
• Log P: -0.18777966
• Molar Refractivity: 106.7622 cm^3
• Polarizability: 36.62758 Å^3
• Polar Surface Area: 94.14 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: -0.04
• LOG S: -2.96
• Polar Surface Area: 94.14 Å^2
• Rotatable Bonds: 3