(4aS,8aR)-1-(4-hydroxybutyl)-6-(thiophen-2-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 494728
• Molecular Formular: C17H26N2O2S
• Molecular Mass: 322.46554
• Monoisotopic Mass: 322.17149908
• SMILES: N1([C@H]2[C@H](CN(Cc3sccc3)CC2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cccs1
• InChI: InChI=1S/C17H26N2O2S/c20-10-2-1-8-19-16-7-9-18(13-15-4-3-11-22-15)12-14(16)5-6-17(19)21/h3-4,11,14,16,20H,1-2,5-10,12-13H2/t14-,16+/m0/s1
• InChIKey: XAUHIGKMLATWMW-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(4-hydroxybutyl)-6-(thiophen-2-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(4-hydroxybutyl)-6-(thiophen-2-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(4-hydroxybutyl)-6-(2-thienylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.972544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9548974
• LogD (pH = 7.4): -0.3559793
• Log P: 1.2400097
• Molar Refractivity: 89.6553 cm^3
• Polarizability: 34.821854 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.42
• LOG S: -2.76
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6