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

• ChemBase ID: 569929
• Molecular Formular: C20H24N4O2S
• Molecular Mass: 384.49516
• Monoisotopic Mass: 384.16199703
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cc(ncc3)N)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1cccs1)CCN(C2)C(=O)c1ccnc(c1)N
• InChI: InChI=1S/C20H24N4O2S/c21-18-12-14(5-8-22-18)20(26)23-9-7-17-15(13-23)3-4-19(25)24(17)10-6-16-2-1-11-27-16/h1-2,5,8,11-12,15,17H,3-4,6-7,9-10,13H2,(H2,21,22)/t15-,17+/m0/s1
• InChIKey: YSDWHPNCMURCNK-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1488886
• LogD (pH = 7.4): 1.2685982
• Log P: 1.2703784
• Molar Refractivity: 106.5171 cm^3
• Polarizability: 39.845036 Å^3
• Polar Surface Area: 79.53 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: 1.34
• LOG S: -3.15
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4