[(4aS,8aR)-6-(2,1,3-benzoxadiazol-5-ylmethyl)-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase ID: 445206
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: [C@]12(CN(Cc3cc4c(non4)cc3)CC[C@H]1NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C16H22N4O2/c21-11-16-5-1-6-17-15(16)4-7-20(10-16)9-12-2-3-13-14(8-12)19-22-18-13/h2-3,8,15,17,21H,1,4-7,9-11H2/t15-,16-/m1/s1
• InChIKey: FFVJGYPPKGSWFO-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4aS,8aR)-6-(2,1,3-benzoxadiazol-5-ylmethyl)-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC Traditional name: [(4aS,8aR)-6-(2,1,3-benzoxadiazol-5-ylmethyl)-octahydro-1,6-naphthyridin-4a-yl]methanol
• Synonyms: [(4aS*,8aR*)-6-(2,1,3-benzoxadiazol-5-ylmethyl)octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.023994
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.9805143
• LogD (pH = 7.4): -2.0233648
• Log P: 0.5703632
• Molar Refractivity: 84.2373 cm^3
• Polarizability: 33.596207 Å^3
• Polar Surface Area: 74.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.99
• LOG S: -1.24
• Polar Surface Area: 74.42 Å^2
• Rotatable Bonds: 3