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

• ChemBase ID: 831913
• Molecular Formular: C18H25F2N3O3S
• Molecular Mass: 401.4712064
• Monoisotopic Mass: 401.15846912
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@H](N(C(=O)Cc3c(ccc(c3)F)F)CCC2)CC1)N(C)C
• Canonical SMILES: Fc1ccc(c(c1)CC(=O)N1CCC[C@H]2[C@@H]1CCN(C2)S(=O)(=O)N(C)C)F
• InChI: InChI=1S/C18H25F2N3O3S/c1-21(2)27(25,26)22-9-7-17-13(12-22)4-3-8-23(17)18(24)11-14-10-15(19)5-6-16(14)20/h5-6,10,13,17H,3-4,7-9,11-12H2,1-2H3/t13-,17+/m1/s1
• InChIKey: PILCFHDTJQMPMB-DYVFJYSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7272023
• LogD (pH = 7.4): 0.72720385
• Log P: 0.72720385
• Molar Refractivity: 98.5912 cm^3
• Polarizability: 38.481686 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: -4.34
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 2