(4aS,8aS)-2-({2-[3-(1H-imidazol-1-yl)propoxy]-3-methoxyphenyl}methyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 853520
• Molecular Formular: C22H32N4O3
• Molecular Mass: 400.51448
• Monoisotopic Mass: 400.2474409
• SMILES: [C@@]12([C@H](CN(Cc3c(c(OC)ccc3)OCCCn3cncc3)CC1)CNCC2)O
• Canonical SMILES: COc1cccc(c1OCCCn1cncc1)CN1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C22H32N4O3/c1-28-20-5-2-4-18(21(20)29-13-3-10-25-12-9-24-17-25)15-26-11-7-22(27)6-8-23-14-19(22)16-26/h2,4-5,9,12,17,19,23,27H,3,6-8,10-11,13-16H2,1H3/t19-,22-/m0/s1
• InChIKey: JCQZTSJUECZPHW-UGKGYDQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-({2-[3-(1H-imidazol-1-yl)propoxy]-3-methoxyphenyl}methyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-({2-[3-(imidazol-1-yl)propoxy]-3-methoxyphenyl}methyl)-octahydro-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-{2-[3-(1H-imidazol-1-yl)propoxy]-3-methoxybenzyl}octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.391209
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.6587906
• LogD (pH = 7.4): -2.1954463
• Log P: 0.3258725
• Molar Refractivity: 113.2597 cm^3
• Polarizability: 44.162926 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.53
• LOG S: -1.56
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 8