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

• ChemBase ID: 754989
• Molecular Formular: C17H21N5O2S
• Molecular Mass: 359.44594
• Monoisotopic Mass: 359.14159594
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3ncsc3)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C(c1ncsc1)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1nc[nH]c1
• InChI: InChI=1S/C17H21N5O2S/c23-16-2-1-12-8-21(17(24)14-9-25-11-20-14)5-4-15(12)22(16)6-3-13-7-18-10-19-13/h7,9-12,15H,1-6,8H2,(H,18,19)/t12-,15+/m0/s1
• InChIKey: MPVOJBYZFXOXGO-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101815
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0233852
• LogD (pH = 7.4): -0.28637105
• Log P: -0.23436563
• Molar Refractivity: 93.8732 cm^3
• Polarizability: 35.61088 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.49
• LOG S: -2.71
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4