(4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(2-methoxyacetyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 470065
• Molecular Formular: C16H24N4O3
• Molecular Mass: 320.38676
• Monoisotopic Mass: 320.18484065
• SMILES: N1([C@H]2[C@H](CN(C(=O)COC)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: COCC(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1
• InChI: InChI=1S/C16H24N4O3/c1-23-10-16(22)19-6-5-14-12(9-19)2-3-15(21)20(14)7-4-13-8-17-11-18-13/h8,11-12,14H,2-7,9-10H2,1H3,(H,17,18)/t12-,14+/m0/s1
• InChIKey: SLLJIULLLCIPDK-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(2-methoxyacetyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(2-methoxyacetyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(methoxyacetyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101815
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0963237
• LogD (pH = 7.4): -1.3593102
• Log P: -1.3073047
• Molar Refractivity: 84.8197 cm^3
• Polarizability: 32.787945 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.52
• LOG S: -2.4
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5