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

• ChemBase ID: 695998
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: N1(C(=O)c2cc3nccnc3cc2)C[C@H]2[C@H](N(C(=O)CC2)CCN)CC1
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C19H23N5O2/c20-6-10-24-17-5-9-23(12-14(17)2-4-18(24)25)19(26)13-1-3-15-16(11-13)22-8-7-21-15/h1,3,7-8,11,14,17H,2,4-6,9-10,12,20H2/t14-,17+/m0/s1
• InChIKey: OOUHNOIANDWXHY-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.6148622
• LogD (pH = 7.4): -2.4149108
• Log P: -0.6746477
• Molar Refractivity: 96.6344 cm^3
• Polarizability: 38.581203 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.91
• LOG S: -2.31
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 3