(4aS,8aR)-1-[3-(methylsulfanyl)propyl]-6-(morpholine-4-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 860001
• Molecular Formular: C17H29N3O3S
• Molecular Mass: 355.49546
• Monoisotopic Mass: 355.1929628
• SMILES: C(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCCSC)CC1)N1CCOCC1
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H29N3O3S/c1-24-12-2-6-20-15-5-7-19(13-14(15)3-4-16(20)21)17(22)18-8-10-23-11-9-18/h14-15H,2-13H2,1H3/t14-,15+/m0/s1
• InChIKey: KEVTZWILIDEBNE-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-[3-(methylsulfanyl)propyl]-6-(morpholine-4-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-[3-(methylsulfanyl)propyl]-6-(morpholine-4-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-[3-(methylthio)propyl]-6-(morpholin-4-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.1541292
• LogD (pH = 7.4): -0.15412842
• Log P: -0.15412842
• Molar Refractivity: 96.0036 cm^3
• Polarizability: 37.198513 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.87
• LOG S: -2.54
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4