(4aS,8aS)-4a-hydroxy-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(propan-2-yl)-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase ID: 325916
• Molecular Formular: C17H28N4O2S
• Molecular Mass: 352.49482
• Monoisotopic Mass: 352.19329716
• SMILES: C(=O)(N1C[C@H]2[C@@](CC1)(CCN(C2)Cc1nc(sc1)C)O)NC(C)C
• Canonical SMILES: CC(NC(=O)N1CC[C@@]2([C@H](C1)CN(CC2)Cc1csc(n1)C)O)C
• InChI: InChI=1S/C17H28N4O2S/c1-12(2)18-16(22)21-7-5-17(23)4-6-20(8-14(17)9-21)10-15-11-24-13(3)19-15/h11-12,14,23H,4-10H2,1-3H3,(H,18,22)/t14-,17-/m0/s1
• InChIKey: XHNAXIXVNHVTCJ-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-4a-hydroxy-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(propan-2-yl)-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC Traditional name: (4aS,8aS)-4a-hydroxy-N-isopropyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• Synonyms: (4aS*,8aS*)-4a-hydroxy-N-isopropyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]octahydro-2,7-naphthyridine-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.276151
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7185621
• LogD (pH = 7.4): -0.34055394
• Log P: -0.18888643
• Molar Refractivity: 94.961 cm^3
• Polarizability: 36.86863 Å^3
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.51
• LOG S: -2.21
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 3