(4aR,8aS)-N,N-dimethyl-1-{2-[4-(methylsulfanyl)phenyl]acetyl}-decahydro-1,6-naphthyridine-6-sulfonamide

• ChemBase ID: 519438
• Molecular Formular: C19H29N3O3S2
• Molecular Mass: 411.58186
• Monoisotopic Mass: 411.1650338
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@H](N(C(=O)Cc3ccc(SC)cc3)CCC2)CC1)N(C)C
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCC[C@H]2[C@@H]1CCN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C19H29N3O3S2/c1-20(2)27(24,25)21-12-10-18-16(14-21)5-4-11-22(18)19(23)13-15-6-8-17(26-3)9-7-15/h6-9,16,18H,4-5,10-14H2,1-3H3/t16-,18+/m1/s1
• InChIKey: GIHNGMDZIKTWEU-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-N,N-dimethyl-1-{2-[4-(methylsulfanyl)phenyl]acetyl}-decahydro-1,6-naphthyridine-6-sulfonamide
• IUPAC Traditional name: (4aR,8aS)-N,N-dimethyl-1-{2-[4-(methylsulfanyl)phenyl]acetyl}-octahydro-1,6-naphthyridine-6-sulfonamide
• Synonyms: (4aR*,8aS*)-N,N-dimethyl-1-{[4-(methylthio)phenyl]acetyl}octahydro-1,6-naphthyridine-6(2H)-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0700155
• LogD (pH = 7.4): 1.0700171
• Log P: 1.0700171
• Molar Refractivity: 110.9173 cm^3
• Polarizability: 43.90778 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.41
• LOG S: -4.5
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 2