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

• ChemBase ID: 363920
• Molecular Formular: C19H23N3OS
• Molecular Mass: 341.47042
• Monoisotopic Mass: 341.15618337
• SMILES: N1([C@H]2[C@H](CN(CC2)c2ccncc2)CCC1=O)CCc1sccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1cccs1)CCN(C2)c1ccncc1
• InChI: InChI=1S/C19H23N3OS/c23-19-4-3-15-14-21(16-5-9-20-10-6-16)11-8-18(15)22(19)12-7-17-2-1-13-24-17/h1-2,5-6,9-10,13,15,18H,3-4,7-8,11-12,14H2/t15-,18+/m0/s1
• InChIKey: ZWXQDEYZMSFFEG-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3318634
• LogD (pH = 7.4): 1.4749092
• Log P: 2.3148983
• Molar Refractivity: 97.06 cm^3
• Polarizability: 36.97639 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.68
• LOG S: -3.98
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4