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

• ChemBase ID: 341874
• Molecular Formular: C17H29N3O2S
• Molecular Mass: 339.49606
• Monoisotopic Mass: 339.19804818
• SMILES: C(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCCSC)CC1)N1CCCC1
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)N1CCCC1
• InChI: InChI=1S/C17H29N3O2S/c1-23-12-4-10-20-15-7-11-19(13-14(15)5-6-16(20)21)17(22)18-8-2-3-9-18/h14-15H,2-13H2,1H3/t14-,15+/m0/s1
• InChIKey: CTRJLYWBRUURIR-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4701685
• LogD (pH = 7.4): 0.47016948
• Log P: 0.4701695
• Molar Refractivity: 94.4701 cm^3
• Polarizability: 36.482033 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.85
• LOG S: -3.25
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4