(4aS,8aR)-6-(ethanesulfonyl)-1-[2-(5-methylfuran-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 552629
• Molecular Formular: C17H26N2O4S
• Molecular Mass: 354.46434
• Monoisotopic Mass: 354.16132832
• SMILES: S(=O)(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCc2oc(cc2)C)CC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccc(o1)C
• InChI: InChI=1S/C17H26N2O4S/c1-3-24(21,22)18-10-9-16-14(12-18)5-7-17(20)19(16)11-8-15-6-4-13(2)23-15/h4,6,14,16H,3,5,7-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: PKGFLKFZOVHFOR-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(ethanesulfonyl)-1-[2-(5-methylfuran-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(ethanesulfonyl)-1-[2-(5-methylfuran-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-(ethylsulfonyl)-1-[2-(5-methyl-2-furyl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.009394348
• LogD (pH = 7.4): -0.009394089
• Log P: -0.009394086
• Molar Refractivity: 92.1137 cm^3
• Polarizability: 36.17682 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.27
• LOG S: -3.72
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 4