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

• ChemBase ID: 456543
• Molecular Formular: C17H26N4OS
• Molecular Mass: 334.47954
• Monoisotopic Mass: 334.18273247
• SMILES: N1([C@H]2[C@H](CN(c3nc(ccn3)C)CC2)CCC1=O)CCCSC
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nccc(n1)C
• InChI: InChI=1S/C17H26N4OS/c1-13-6-8-18-17(19-13)20-10-7-15-14(12-20)4-5-16(22)21(15)9-3-11-23-2/h6,8,14-15H,3-5,7,9-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: UVBDUGFAQXIWLI-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4834187
• LogD (pH = 7.4): 1.5012053
• Log P: 1.5014372
• Molar Refractivity: 95.8881 cm^3
• Polarizability: 36.355564 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.75
• LOG S: -3.99
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5