(4aS,8aR)-6-(pyrazin-2-yl)-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 742670
• Molecular Formular: C18H22N4OS
• Molecular Mass: 342.45848
• Monoisotopic Mass: 342.15143234
• SMILES: N1([C@H]2[C@H](CN(c3nccnc3)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1cccs1)CCN(C2)c1cnccn1
• InChI: InChI=1S/C18H22N4OS/c23-18-4-3-14-13-21(17-12-19-7-8-20-17)9-6-16(14)22(18)10-5-15-2-1-11-24-15/h1-2,7-8,11-12,14,16H,3-6,9-10,13H2/t14-,16+/m0/s1
• InChIKey: UEJNQSQOHXIDPQ-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6915705
• LogD (pH = 7.4): 1.691682
• Log P: 1.6916833
• Molar Refractivity: 95.2166 cm^3
• Polarizability: 36.099457 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.17
• LOG S: -3.55
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4