(4aS,8aR)-6-(ethanesulfonyl)-1-[3-(1H-imidazol-1-yl)propyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 763557
• Molecular Formular: C16H26N4O3S
• Molecular Mass: 354.46764
• Monoisotopic Mass: 354.17256171
• SMILES: S(=O)(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCCn2cncc2)CC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCCn1cncc1
• InChI: InChI=1S/C16H26N4O3S/c1-2-24(22,23)19-10-6-15-14(12-19)4-5-16(21)20(15)9-3-8-18-11-7-17-13-18/h7,11,13-15H,2-6,8-10,12H2,1H3/t14-,15+/m0/s1
• InChIKey: AOYMHHCZICGYCZ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6195847
• LogD (pH = 7.4): -1.1554135
• Log P: -1.0867482
• Molar Refractivity: 91.901 cm^3
• Polarizability: 36.203262 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.55
• LOG S: -2.25
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 5