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

• ChemBase ID: 828051
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cscc3)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)C(=O)c1cscc1
• InChI: InChI=1S/C18H22N4O2S/c23-17-2-1-13-10-21(18(24)14-5-8-25-11-14)6-4-16(13)22(17)7-3-15-9-19-12-20-15/h5,8-9,11-13,16H,1-4,6-7,10H2,(H,19,20)/t13-,16+/m0/s1
• InChIKey: YLTNHSYLBLQUOT-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101815
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.28758597
• LogD (pH = 7.4): 0.44942778
• Log P: 0.5014332
• Molar Refractivity: 96.1426 cm^3
• Polarizability: 36.44761 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.46
• LOG S: -2.21
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4