(4aR,8aS)-1-(pyridin-3-ylmethyl)-6-(1,2,5-thiadiazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 516990
• Molecular Formular: C17H19N5O2S
• Molecular Mass: 357.43006
• Monoisotopic Mass: 357.12594587
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3nsnc3)CC2)CCC1=O)Cc1cnccc1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1Cc1cccnc1)CCN(C2)C(=O)c1nsnc1
• InChI: InChI=1S/C17H19N5O2S/c23-16-4-3-13-11-21(17(24)14-9-19-25-20-14)7-5-15(13)22(16)10-12-2-1-6-18-8-12/h1-2,6,8-9,13,15H,3-5,7,10-11H2/t13-,15+/m1/s1
• InChIKey: XZWOSYMRLJDEID-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-1-(pyridin-3-ylmethyl)-6-(1,2,5-thiadiazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aR,8aS)-1-(pyridin-3-ylmethyl)-6-(1,2,5-thiadiazole-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aR*,8aS*)-1-(3-pyridinylmethyl)-6-(1,2,5-thiadiazol-3-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -6.573962E-4
• LogD (pH = 7.4): 0.07059672
• Log P: 0.0716062
• Molar Refractivity: 94.1521 cm^3
• Polarizability: 35.22072 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.32
• LOG S: -0.95
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3