(4aS,8aS)-2-(4-ethoxy-3-methylbenzenesulfonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 822674
• Molecular Formular: C17H26N2O4S
• Molecular Mass: 354.46434
• Monoisotopic Mass: 354.16132832
• SMILES: S(=O)(=O)(N1C[C@H]2[C@@](CC1)(CCNC2)O)c1cc(c(cc1)OCC)C
• Canonical SMILES: CCOc1ccc(cc1C)S(=O)(=O)N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C17H26N2O4S/c1-3-23-16-5-4-15(10-13(16)2)24(21,22)19-9-7-17(20)6-8-18-11-14(17)12-19/h4-5,10,14,18,20H,3,6-9,11-12H2,1-2H3/t14-,17-/m0/s1
• InChIKey: QLQPKSXOWBVJRP-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-(4-ethoxy-3-methylbenzenesulfonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-(4-ethoxy-3-methylbenzenesulfonyl)-octahydro-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-[(4-ethoxy-3-methylphenyl)sulfonyl]octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.386261
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.68871
• LogD (pH = 7.4): -1.6807705
• Log P: 0.49887258
• Molar Refractivity: 93.189 cm^3
• Polarizability: 37.1711 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.63
• LOG S: -3.02
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3