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

• ChemBase ID: 575997
• Molecular Formular: C17H26N4O2S
• Molecular Mass: 350.47894
• Monoisotopic Mass: 350.17764709
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCSC)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: CSCCC(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1
• InChI: InChI=1S/C17H26N4O2S/c1-24-9-6-16(22)20-7-5-15-13(11-20)2-3-17(23)21(15)8-4-14-10-18-12-19-14/h10,12-13,15H,2-9,11H2,1H3,(H,18,19)/t13-,15+/m0/s1
• InChIKey: BYDVLWPMGNUECH-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101815
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8640592
• LogD (pH = 7.4): -0.1270453
• Log P: -0.07503988
• Molar Refractivity: 95.4475 cm^3
• Polarizability: 36.965702 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.5
• LOG S: -2.18
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 6