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

• ChemBase ID: 758801
• Molecular Formular: C19H25N3O2S
• Molecular Mass: 359.4857
• Monoisotopic Mass: 359.16674806
• SMILES: c1(nc2c(o1)cccc2)N1C[C@H]2[C@H](N(C(=O)CC2)CCCSC)CC1
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nc2c(o1)cccc2
• InChI: InChI=1S/C19H25N3O2S/c1-25-12-4-10-22-16-9-11-21(13-14(16)7-8-18(22)23)19-20-15-5-2-3-6-17(15)24-19/h2-3,5-6,14,16H,4,7-13H2,1H3/t14-,16+/m0/s1
• InChIKey: ZOIXZOXQLITNKH-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.645657
• LogD (pH = 7.4): 2.6456609
• Log P: 2.6456609
• Molar Refractivity: 100.8247 cm^3
• Polarizability: 39.86699 Å^3
• Polar Surface Area: 49.58 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: 3.32
• LOG S: -4.66
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5