[(4aS,8aR)-6-(3-fluorobenzoyl)-1-(1H-imidazol-4-ylmethyl)-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase ID: 657038
• Molecular Formular: C20H25FN4O2
• Molecular Mass: 372.4365032
• Monoisotopic Mass: 372.19615428
• SMILES: [C@@]12([C@H](N(Cc3nc[nH]c3)CCC2)CCN(C(=O)c2cc(F)ccc2)C1)CO
• Canonical SMILES: OC[C@@]12CCCN([C@@H]2CCN(C1)C(=O)c1cccc(c1)F)Cc1c[nH]cn1
• InChI: InChI=1S/C20H25FN4O2/c21-16-4-1-3-15(9-16)19(27)25-8-5-18-20(12-25,13-26)6-2-7-24(18)11-17-10-22-14-23-17/h1,3-4,9-10,14,18,26H,2,5-8,11-13H2,(H,22,23)/t18-,20-/m1/s1
• InChIKey: UBGPYKPURHADCF-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.905173
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.95439833
• LogD (pH = 7.4): 0.48735777
• Log P: 0.7901611
• Molar Refractivity: 101.0459 cm^3
• Polarizability: 38.36024 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.11
• LOG S: -3.13
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4