1-[(4aR,8aS)-1-(5-chloro-2-fluorobenzoyl)-decahydro-1,6-naphthyridin-6-yl]ethan-1-one

• ChemBase ID: 682659
• Molecular Formular: C17H20ClFN2O2
• Molecular Mass: 338.8043032
• Monoisotopic Mass: 338.11973379
• SMILES: C(=O)(N1[C@@H]2[C@@H](CN(C(=O)C)CC2)CCC1)c1c(ccc(c1)Cl)F
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)C)F
• InChI: InChI=1S/C17H20ClFN2O2/c1-11(22)20-8-6-16-12(10-20)3-2-7-21(16)17(23)14-9-13(18)4-5-15(14)19/h4-5,9,12,16H,2-3,6-8,10H2,1H3/t12-,16+/m1/s1
• InChIKey: MVLHIMBBHVWOKA-WBMJQRKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aS)-1-(5-chloro-2-fluorobenzoyl)-decahydro-1,6-naphthyridin-6-yl]ethan-1-one
• IUPAC Traditional name: 1-[(4aR,8aS)-1-(5-chloro-2-fluorobenzoyl)-octahydro-1,6-naphthyridin-6-yl]ethanone
• Synonyms: (4aR*,8aS*)-6-acetyl-1-(5-chloro-2-fluorobenzoyl)decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7220445
• LogD (pH = 7.4): 1.7220447
• Log P: 1.7220447
• Molar Refractivity: 86.9591 cm^3
• Polarizability: 32.94249 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.45
• LOG S: -3.08
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1