(4aS,8aR)-1-(3-methoxypropyl)-6-[2-(methylamino)-1,3-thiazole-4-carbonyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 861171
• Molecular Formular: C17H26N4O3S
• Molecular Mass: 366.47834
• Monoisotopic Mass: 366.17256171
• SMILES: c1(nc(sc1)NC)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1csc(n1)NC
• InChI: InChI=1S/C17H26N4O3S/c1-18-17-19-13(11-25-17)16(23)20-8-6-14-12(10-20)4-5-15(22)21(14)7-3-9-24-2/h11-12,14H,3-10H2,1-2H3,(H,18,19)/t12-,14+/m0/s1
• InChIKey: IIKGRHUCHLRLDU-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(3-methoxypropyl)-6-[2-(methylamino)-1,3-thiazole-4-carbonyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(3-methoxypropyl)-6-[2-(methylamino)-1,3-thiazole-4-carbonyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(3-methoxypropyl)-6-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.208208
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.011150771
• LogD (pH = 7.4): 0.01115891
• Log P: 0.011159014
• Molar Refractivity: 97.7046 cm^3
• Polarizability: 36.56341 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.88
• LOG S: -2.43
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6