(4aS,8aS)-2-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-7-propyl-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 518546
• Molecular Formular: C17H27N3O3S
• Molecular Mass: 353.47958
• Monoisotopic Mass: 353.17731274
• SMILES: c1(C(=O)N2C[C@H]3[C@@](CC2)(CCN(C3)CCC)O)c(nc(s1)OC)C
• Canonical SMILES: CCCN1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1sc(nc1C)OC)O
• InChI: InChI=1S/C17H27N3O3S/c1-4-7-19-8-5-17(22)6-9-20(11-13(17)10-19)15(21)14-12(2)18-16(23-3)24-14/h13,22H,4-11H2,1-3H3/t13-,17-/m0/s1
• InChIKey: SHUIEZWYFJRAGZ-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-7-propyl-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-7-propyl-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-[(2-methoxy-4-methyl-1,3-thiazol-5-yl)carbonyl]-7-propyloctahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.388581
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4595191
• LogD (pH = 7.4): -0.86711776
• Log P: 0.74248344
• Molar Refractivity: 93.9443 cm^3
• Polarizability: 36.24825 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.47
• LOG S: -2.18
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 4