(4aS,8aS)-2-(4-ethoxybenzenesulfonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 482365
• Molecular Formular: C16H24N2O4S
• Molecular Mass: 340.43776
• Monoisotopic Mass: 340.14567826
• SMILES: S(=O)(=O)(N1C[C@H]2[C@@](CC1)(CCNC2)O)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)S(=O)(=O)N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C16H24N2O4S/c1-2-22-14-3-5-15(6-4-14)23(20,21)18-10-8-16(19)7-9-17-11-13(16)12-18/h3-6,13,17,19H,2,7-12H2,1H3/t13-,16-/m0/s1
• InChIKey: AMKMENOWKVWYBA-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-(4-ethoxybenzenesulfonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-(4-ethoxybenzenesulfonyl)-octahydro-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-[(4-ethoxyphenyl)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): -3.2021315
• LogD (pH = 7.4): -2.194192
• Log P: -0.014548801
• Molar Refractivity: 88.1478 cm^3
• Polarizability: 35.409958 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: 2.17
• LOG S: -2.53
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3