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

• ChemBase ID: 452093
• Molecular Formular: C17H22FN3O2
• Molecular Mass: 319.3738832
• Monoisotopic Mass: 319.16960518
• SMILES: C(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCN)CC1)c1c(F)cccc1
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccccc1F
• InChI: InChI=1S/C17H22FN3O2/c18-14-4-2-1-3-13(14)17(23)20-9-7-15-12(11-20)5-6-16(22)21(15)10-8-19/h1-4,12,15H,5-11,19H2/t12-,15+/m0/s1
• InChIKey: RQZCRQQPSBCLEI-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7979753
• LogD (pH = 7.4): -1.5980413
• Log P: 0.14222167
• Molar Refractivity: 85.4584 cm^3
• Polarizability: 32.551823 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.41
• LOG S: -2.49
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 3