(4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 545305
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: N1([C@H]2[C@H](CN(Cc3nc(cs3)C)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)Cc1scc(n1)C
• InChI: InChI=1S/C18H25N5OS/c1-13-11-25-17(21-13)10-22-6-5-16-14(9-22)2-3-18(24)23(16)7-4-15-8-19-12-20-15/h8,11-12,14,16H,2-7,9-10H2,1H3,(H,19,20)/t14-,16+/m0/s1
• InChIKey: FDJRNNYUXSHNLJ-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101817
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7148767
• LogD (pH = 7.4): -0.2810171
• Log P: 0.22772501
• Molar Refractivity: 97.8346 cm^3
• Polarizability: 37.8227 Å^3
• Polar Surface Area: 65.12 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: 1.72
• LOG S: -3.28
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5