(4aS,8aR)-1-butyl-6-(pyridine-3-sulfonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 552085
• Molecular Formular: C17H25N3O3S
• Molecular Mass: 351.4637
• Monoisotopic Mass: 351.16166268
• SMILES: S(=O)(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCCC)CC1)c1cnccc1
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C17H25N3O3S/c1-2-3-10-20-16-8-11-19(13-14(16)6-7-17(20)21)24(22,23)15-5-4-9-18-12-15/h4-5,9,12,14,16H,2-3,6-8,10-11,13H2,1H3/t14-,16+/m0/s1
• InChIKey: PHGYPCFUOIPYLU-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-butyl-6-(pyridine-3-sulfonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-butyl-6-(pyridine-3-sulfonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-butyl-6-(pyridin-3-ylsulfonyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.65810525
• LogD (pH = 7.4): 0.6581204
• Log P: 0.65812063
• Molar Refractivity: 92.0884 cm^3
• Polarizability: 36.585873 Å^3
• Polar Surface Area: 70.58 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: 2.16
• LOG S: -3.61
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 4