(4aR,8aR)-7-[(3,5-difluorophenyl)methyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase ID: 602584
• Molecular Formular: C17H25F2N3O3S
• Molecular Mass: 389.4605064
• Monoisotopic Mass: 389.15846912
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1cc(cc(c1)F)F)O)N(C)C
• Canonical SMILES: Fc1cc(CN2CC[C@@]3([C@H](C2)CN(CC3)S(=O)(=O)N(C)C)O)cc(c1)F
• InChI: InChI=1S/C17H25F2N3O3S/c1-20(2)26(24,25)22-6-4-17(23)3-5-21(11-14(17)12-22)10-13-7-15(18)9-16(19)8-13/h7-9,14,23H,3-6,10-12H2,1-2H3/t14-,17-/m1/s1
• InChIKey: YKZUYAMOSAJEPE-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-7-[(3,5-difluorophenyl)methyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide
• IUPAC Traditional name: (4aR,8aR)-7-[(3,5-difluorophenyl)methyl]-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
• Synonyms: (4aR*,8aR*)-7-(3,5-difluorobenzyl)-4a-hydroxy-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.385192
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3229517
• LogD (pH = 7.4): -0.05483478
• Log P: 0.056011066
• Molar Refractivity: 95.6952 cm^3
• Polarizability: 37.560593 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.34
• LOG S: -2.05
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 2