(4aS,8aR)-6-(5-fluoro-2-methylbenzoyl)-1-(3-hydroxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 856586
• Molecular Formular: C19H25FN2O3
• Molecular Mass: 348.4118032
• Monoisotopic Mass: 348.18492089
• SMILES: N1(C(=O)c2c(ccc(c2)F)C)C[C@H]2[C@H](N(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cc(F)ccc1C
• InChI: InChI=1S/C19H25FN2O3/c1-13-3-5-15(20)11-16(13)19(25)21-9-7-17-14(12-21)4-6-18(24)22(17)8-2-10-23/h3,5,11,14,17,23H,2,4,6-10,12H2,1H3/t14-,17+/m0/s1
• InChIKey: LGPQYSYEVYJNAV-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(5-fluoro-2-methylbenzoyl)-1-(3-hydroxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(5-fluoro-2-methylbenzoyl)-1-(3-hydroxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-(5-fluoro-2-methylbenzoyl)-1-(3-hydroxypropyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932507
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.82248396
• LogD (pH = 7.4): 0.8224846
• Log P: 0.8224846
• Molar Refractivity: 93.7075 cm^3
• Polarizability: 35.268932 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.83
• LOG S: -2.45
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4