(4aS,8aR)-1-propyl-6-(quinoxaline-6-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 827985
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: N1(C(=O)c2cc3nccnc3cc2)C[C@H]2[C@H](N(C(=O)CC2)CCC)CC1
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C20H24N4O2/c1-2-10-24-18-7-11-23(13-15(18)4-6-19(24)25)20(26)14-3-5-16-17(12-14)22-9-8-21-16/h3,5,8-9,12,15,18H,2,4,6-7,10-11,13H2,1H3/t15-,18+/m0/s1
• InChIKey: KPMTXNAHVVZTIU-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-propyl-6-(quinoxaline-6-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-propyl-6-(quinoxaline-6-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-propyl-6-(quinoxalin-6-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0016484
• LogD (pH = 7.4): 1.0016662
• Log P: 1.0016664
• Molar Refractivity: 97.9572 cm^3
• Polarizability: 38.89532 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.72
• LOG S: -2.38
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3