(4aR,8aS)-1-(cyclopent-1-ene-1-carbonyl)-N,N-dimethyl-decahydro-1,6-naphthyridine-6-sulfonamide

• ChemBase ID: 686346
• Molecular Formular: C16H27N3O3S
• Molecular Mass: 341.46888
• Monoisotopic Mass: 341.17731274
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@H](N(C(=O)C3=CCCC3)CCC2)CC1)N(C)C
• Canonical SMILES: O=C(N1CCC[C@H]2[C@@H]1CCN(C2)S(=O)(=O)N(C)C)C1=CCCC1
• InChI: InChI=1S/C16H27N3O3S/c1-17(2)23(21,22)18-11-9-15-14(12-18)8-5-10-19(15)16(20)13-6-3-4-7-13/h6,14-15H,3-5,7-12H2,1-2H3/t14-,15+/m1/s1
• InChIKey: XELRNCXHQFJZHV-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-1-(cyclopent-1-ene-1-carbonyl)-N,N-dimethyl-decahydro-1,6-naphthyridine-6-sulfonamide
• IUPAC Traditional name: (4aR,8aS)-1-(cyclopent-1-ene-1-carbonyl)-N,N-dimethyl-octahydro-1,6-naphthyridine-6-sulfonamide
• Synonyms: (4aR*,8aS*)-1-(1-cyclopenten-1-ylcarbonyl)-N,N-dimethyloctahydro-1,6-naphthyridine-6(2H)-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.12677643
• LogD (pH = 7.4): 0.12678134
• Log P: 0.1267814
• Molar Refractivity: 90.9136 cm^3
• Polarizability: 35.84627 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.26
• LOG S: -3.75
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 1