(4aS,8aS)-2-({4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl}methyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 766854
• Molecular Formular: C21H35N3O3
• Molecular Mass: 377.5209
• Monoisotopic Mass: 377.267842
• SMILES: [C@@]12([C@H](CN(Cc3cc(c(cc3)OCCN(C)C)OCC)CC1)CNCC2)O
• Canonical SMILES: CCOc1cc(ccc1OCCN(C)C)CN1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C21H35N3O3/c1-4-26-20-13-17(5-6-19(20)27-12-11-23(2)3)15-24-10-8-21(25)7-9-22-14-18(21)16-24/h5-6,13,18,22,25H,4,7-12,14-16H2,1-3H3/t18-,21-/m0/s1
• InChIKey: ZLIMKWIPXSESFX-RXVVDRJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-({4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl}methyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-({4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl}methyl)-octahydro-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-{4-[2-(dimethylamino)ethoxy]-3-ethoxybenzyl}octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.39121
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -6.9198346
• LogD (pH = 7.4): -3.08857
• Log P: 0.7344383
• Molar Refractivity: 109.2215 cm^3
• Polarizability: 43.04378 Å^3
• Polar Surface Area: 57.2 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: 1.01
• LOG S: -1.81
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 8