(4aR,8aS)-N,N-dimethyl-1-[2-(3,4,5-trifluorophenyl)acetyl]-decahydro-1,6-naphthyridine-6-sulfonamide

• ChemBase ID: 469773
• Molecular Formular: C18H24F3N3O3S
• Molecular Mass: 419.4616696
• Monoisotopic Mass: 419.1490473
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@H](N(C(=O)Cc3cc(c(c(c3)F)F)F)CCC2)CC1)N(C)C
• Canonical SMILES: O=C(N1CCC[C@H]2[C@@H]1CCN(C2)S(=O)(=O)N(C)C)Cc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C18H24F3N3O3S/c1-22(2)28(26,27)23-7-5-16-13(11-23)4-3-6-24(16)17(25)10-12-8-14(19)18(21)15(20)9-12/h8-9,13,16H,3-7,10-11H2,1-2H3/t13-,16+/m1/s1
• InChIKey: BARJNPKUOXZLPS-CJNGLKHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-N,N-dimethyl-1-[2-(3,4,5-trifluorophenyl)acetyl]-decahydro-1,6-naphthyridine-6-sulfonamide
• IUPAC Traditional name: (4aR,8aS)-N,N-dimethyl-1-[2-(3,4,5-trifluorophenyl)acetyl]-octahydro-1,6-naphthyridine-6-sulfonamide
• Synonyms: (4aR*,8aS*)-N,N-dimethyl-1-[(3,4,5-trifluorophenyl)acetyl]octahydro-1,6-naphthyridine-6(2H)-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8699042
• LogD (pH = 7.4): 0.86990577
• Log P: 0.86990577
• Molar Refractivity: 98.8076 cm^3
• Polarizability: 38.26296 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.14
• LOG S: -4.76
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 2