(4aS,8aS)-2-{[2-(cyclopentyloxy)phenyl]methyl}-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 667745
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: [C@@]12([C@H](CN(Cc3c(OC4CCCC4)cccc3)CC1)CNCC2)O
• Canonical SMILES: O[C@@]12CCNC[C@H]2CN(CC1)Cc1ccccc1OC1CCCC1
• InChI: InChI=1S/C20H30N2O2/c23-20-9-11-21-13-17(20)15-22(12-10-20)14-16-5-1-4-8-19(16)24-18-6-2-3-7-18/h1,4-5,8,17-18,21,23H,2-3,6-7,9-15H2/t17-,20-/m0/s1
• InChIKey: FQUDVHXPTVXWIA-PXNSSMCTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-{[2-(cyclopentyloxy)phenyl]methyl}-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-{[2-(cyclopentyloxy)phenyl]methyl}-octahydro-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-[2-(cyclopentyloxy)benzyl]octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.391209
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8269897
• LogD (pH = 7.4): -0.6466823
• Log P: 1.871359
• Molar Refractivity: 96.4038 cm^3
• Polarizability: 38.275654 Å^3
• Polar Surface Area: 44.73 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: 2.3
• LOG S: -2.57
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 4