1-[(4aR,8aR)-4a-hydroxy-7-[(4-phenyl-1,3-thiazol-2-yl)methyl]-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase ID: 555917
• Molecular Formular: C21H27N3O3S
• Molecular Mass: 401.52238
• Monoisotopic Mass: 401.17731274
• SMILES: n1c(csc1CN1C[C@H]2[C@](CCN(C2)C(=O)COC)(CC1)O)c1ccccc1
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1scc(n1)c1ccccc1)O
• InChI: InChI=1S/C21H27N3O3S/c1-27-14-20(25)24-10-8-21(26)7-9-23(11-17(21)12-24)13-19-22-18(15-28-19)16-5-3-2-4-6-16/h2-6,15,17,26H,7-14H2,1H3/t17-,21-/m1/s1
• InChIKey: ZMRCAKDDPHGXLE-DYESRHJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aR)-4a-hydroxy-7-[(4-phenyl-1,3-thiazol-2-yl)methyl]-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC Traditional name: 1-[(4aR,8aR)-4a-hydroxy-7-[(4-phenyl-1,3-thiazol-2-yl)methyl]-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• Synonyms: (4aR*,8aR*)-2-(methoxyacetyl)-7-[(4-phenyl-1,3-thiazol-2-yl)methyl]octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.388569
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0845978
• LogD (pH = 7.4): 0.5391713
• Log P: 0.875184
• Molar Refractivity: 108.8463 cm^3
• Polarizability: 43.73703 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.8
• LOG S: -3.66
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 5