(4aS,8aR)-1-(2-aminoethyl)-6-(2-methylbenzenesulfonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 676857
• Molecular Formular: C17H25N3O3S
• Molecular Mass: 351.4637
• Monoisotopic Mass: 351.16166268
• SMILES: S(=O)(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCN)CC1)c1c(C)cccc1
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)S(=O)(=O)c1ccccc1C
• InChI: InChI=1S/C17H25N3O3S/c1-13-4-2-3-5-16(13)24(22,23)19-10-8-15-14(12-19)6-7-17(21)20(15)11-9-18/h2-5,14-15H,6-12,18H2,1H3/t14-,15+/m0/s1
• InChIKey: CFXKOXSKKXAPED-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(2-aminoethyl)-6-(2-methylbenzenesulfonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(2-aminoethyl)-6-(2-methylbenzenesulfonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(2-aminoethyl)-6-[(2-methylphenyl)sulfonyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6718652
• LogD (pH = 7.4): -1.4719313
• Log P: 0.2683316
• Molar Refractivity: 93.3627 cm^3
• Polarizability: 37.07763 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.54
• LOG S: -3.08
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 3