(4aS,8aR)-1-propyl-6-(quinoxaline-5-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 639709
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: C(=O)(c1c2nccnc2ccc1)N1C[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)c1cccc2c1nccn2
• InChI: InChI=1S/C20H24N4O2/c1-2-11-24-17-8-12-23(13-14(17)6-7-18(24)25)20(26)15-4-3-5-16-19(15)22-10-9-21-16/h3-5,9-10,14,17H,2,6-8,11-13H2,1H3/t14-,17+/m0/s1
• InChIKey: LFEKFLGXKXNGQX-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-propyl-6-(quinoxaline-5-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-propyl-6-(quinoxaline-5-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-propyl-6-(quinoxalin-5-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0016624
• LogD (pH = 7.4): 1.0016664
• Log P: 1.0016664
• Molar Refractivity: 97.9572 cm^3
• Polarizability: 38.899746 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: -0.09
• LOG S: -3.0
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3