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

• ChemBase ID: 715926
• Molecular Formular: C12H23N3O4S
• Molecular Mass: 305.39372
• Monoisotopic Mass: 305.14092723
• SMILES: S(=O)(=O)(N1C[C@H]2[C@@](CC1)(CCNC2)O)N1CCOCC1
• Canonical SMILES: O[C@@]12CCNC[C@H]2CN(CC1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C12H23N3O4S/c16-12-1-3-13-9-11(12)10-15(4-2-12)20(17,18)14-5-7-19-8-6-14/h11,13,16H,1-10H2/t11-,12-/m0/s1
• InChIKey: OUTPNZCLYQEPCH-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-(morpholine-4-sulfonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-(morpholine-4-sulfonyl)-octahydro-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-(4-morpholinylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.386162
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.742994
• LogD (pH = 7.4): -4.7350345
• Log P: -2.5554142
• Molar Refractivity: 74.4296 cm^3
• Polarizability: 30.413105 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -2.69
• LOG S: 0.52
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 0