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

• ChemBase ID: 336507
• Molecular Formular: C18H27N3O3S
• Molecular Mass: 365.49028
• Monoisotopic Mass: 365.17731274
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@H](N(C(=O)c3cc(ccc3)C)CCC2)CC1)N(C)C
• Canonical SMILES: Cc1cccc(c1)C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C18H27N3O3S/c1-14-6-4-7-15(12-14)18(22)21-10-5-8-16-13-20(11-9-17(16)21)25(23,24)19(2)3/h4,6-7,12,16-17H,5,8-11,13H2,1-3H3/t16-,17+/m1/s1
• InChIKey: JUWWZEOWJLRPSY-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9750543
• LogD (pH = 7.4): 0.97505593
• Log P: 0.975056
• Molar Refractivity: 99.1482 cm^3
• Polarizability: 38.73654 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: 1.35
• LOG S: -4.43
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 1