(4aS,8aR)-1-[3-(1H-imidazol-1-yl)propyl]-N,N-dimethyl-2-oxo-decahydro-1,6-naphthyridine-6-sulfonamide

• ChemBase ID: 840484
• Molecular Formular: C16H27N5O3S
• Molecular Mass: 369.48228
• Monoisotopic Mass: 369.18346075
• SMILES: S(=O)(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCCn2cncc2)CC1)N(C)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCCn1cncc1)CCN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H27N5O3S/c1-18(2)25(23,24)20-10-6-15-14(12-20)4-5-16(22)21(15)9-3-8-19-11-7-17-13-19/h7,11,13-15H,3-6,8-10,12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: AVUSNAVPRAZZOU-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-[3-(1H-imidazol-1-yl)propyl]-N,N-dimethyl-2-oxo-decahydro-1,6-naphthyridine-6-sulfonamide
• IUPAC Traditional name: (4aS,8aR)-1-[3-(imidazol-1-yl)propyl]-N,N-dimethyl-2-oxo-hexahydro-3H-1,6-naphthyridine-6-sulfonamide
• Synonyms: (4aS*,8aR*)-1-[3-(1H-imidazol-1-yl)propyl]-N,N-dimethyl-2-oxooctahydro-1,6-naphthyridine-6(2H)-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.1372855
• LogD (pH = 7.4): -1.6731129
• Log P: -1.6044477
• Molar Refractivity: 95.5967 cm^3
• Polarizability: 37.732758 Å^3
• Polar Surface Area: 78.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -1.24
• LOG S: -2.15
• Polar Surface Area: 78.75 Å^2
• Rotatable Bonds: 4