(4aS,8aR)-6-(3-methylbenzenesulfonyl)-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 398604
• Molecular Formular: C18H26N2O3S
• Molecular Mass: 350.47564
• Monoisotopic Mass: 350.1664137
• SMILES: S(=O)(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCC)CC1)c1cc(ccc1)C
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)S(=O)(=O)c1cccc(c1)C
• InChI: InChI=1S/C18H26N2O3S/c1-3-10-20-17-9-11-19(13-15(17)7-8-18(20)21)24(22,23)16-6-4-5-14(2)12-16/h4-6,12,15,17H,3,7-11,13H2,1-2H3/t15-,17+/m0/s1
• InChIKey: NSHLAORHVFQQSI-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9446453
• LogD (pH = 7.4): 1.9446458
• Log P: 1.9446458
• Molar Refractivity: 94.6855 cm^3
• Polarizability: 37.384098 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.18
• LOG S: -4.47
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3