(4aS,8aR)-1-(3-aminopropyl)-6-(2,1-benzoxazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 629555
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(c2c(no1)cccc2)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCCN)CC1
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1onc2c1cccc2
• InChI: InChI=1S/C19H24N4O3/c20-9-3-10-23-16-8-11-22(12-13(16)6-7-17(23)24)19(25)18-14-4-1-2-5-15(14)21-26-18/h1-2,4-5,13,16H,3,6-12,20H2/t13-,16+/m0/s1
• InChIKey: WAWVATPUCMRHIY-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2891667
• LogD (pH = 7.4): -2.5648565
• Log P: -0.28064692
• Molar Refractivity: 97.5051 cm^3
• Polarizability: 38.218166 Å^3
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.52
• LOG S: -2.67
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 4