(4aR,8aS)-N,N-dimethyl-1-(3-phenylprop-2-ynoyl)-decahydro-1,6-naphthyridine-6-sulfonamide

• ChemBase ID: 572768
• Molecular Formular: C19H25N3O3S
• Molecular Mass: 375.4851
• Monoisotopic Mass: 375.16166268
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@H](N(C(=O)C#Cc3ccccc3)CCC2)CC1)N(C)C
• Canonical SMILES: O=C(N1CCC[C@H]2[C@@H]1CCN(C2)S(=O)(=O)N(C)C)C#Cc1ccccc1
• InChI: InChI=1S/C19H25N3O3S/c1-20(2)26(24,25)21-14-12-18-17(15-21)9-6-13-22(18)19(23)11-10-16-7-4-3-5-8-16/h3-5,7-8,17-18H,6,9,12-15H2,1-2H3/t17-,18+/m1/s1
• InChIKey: FDOLYVOYMWDHRX-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-N,N-dimethyl-1-(3-phenylprop-2-ynoyl)-decahydro-1,6-naphthyridine-6-sulfonamide
• IUPAC Traditional name: (4aR,8aS)-N,N-dimethyl-1-(3-phenylprop-2-ynoyl)-octahydro-1,6-naphthyridine-6-sulfonamide
• Synonyms: (4aR*,8aS*)-N,N-dimethyl-1-(3-phenyl-2-propynoyl)octahydro-1,6-naphthyridine-6(2H)-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9830082
• LogD (pH = 7.4): 0.98300964
• Log P: 0.98300964
• Molar Refractivity: 99.2411 cm^3
• Polarizability: 39.76152 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: 1.45
• LOG S: -5.04
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 2