(4aS,8aR)-1-(3-hydroxypropyl)-6-(3,3,3-trifluoropropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 694373
• Molecular Formular: C14H23F3N2O2
• Molecular Mass: 308.3398296
• Monoisotopic Mass: 308.17116265
• SMILES: N1([C@H]2[C@H](CN(CC2)CCC(F)(F)F)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)CCC(F)(F)F
• InChI: InChI=1S/C14H23F3N2O2/c15-14(16,17)5-8-18-7-4-12-11(10-18)2-3-13(21)19(12)6-1-9-20/h11-12,20H,1-10H2/t11-,12+/m0/s1
• InChIKey: WJORAEOQHIDMLT-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(3-hydroxypropyl)-6-(3,3,3-trifluoropropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(3-hydroxypropyl)-6-(3,3,3-trifluoropropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(3-hydroxypropyl)-6-(3,3,3-trifluoropropyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932507
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6475408
• LogD (pH = 7.4): -0.85813916
• Log P: 0.15502144
• Molar Refractivity: 73.4101 cm^3
• Polarizability: 27.772282 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.19
• LOG S: -2.46
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5