(4aS,8aS)-2-[(5-chloro-2,4-dimethoxyphenyl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 581638
• Molecular Formular: C17H25ClN2O3
• Molecular Mass: 340.845
• Monoisotopic Mass: 340.15537035
• SMILES: c1(c(cc(c(c1)Cl)OC)OC)CN1C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: COc1cc(OC)c(cc1CN1CC[C@@]2([C@H](C1)CNCC2)O)Cl
• InChI: InChI=1S/C17H25ClN2O3/c1-22-15-8-16(23-2)14(18)7-12(15)10-20-6-4-17(21)3-5-19-9-13(17)11-20/h7-8,13,19,21H,3-6,9-11H2,1-2H3/t13-,17-/m0/s1
• InChIKey: AREYHFZMJOPRNK-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-[(5-chloro-2,4-dimethoxyphenyl)methyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-[(5-chloro-2,4-dimethoxyphenyl)methyl]-octahydro-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-(5-chloro-2,4-dimethoxybenzyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.391208
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8700845
• LogD (pH = 7.4): -1.4156617
• Log P: 0.9630305
• Molar Refractivity: 91.2586 cm^3
• Polarizability: 36.04245 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.23
• LOG S: -1.73
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 4