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

• ChemBase ID: 666786
• Molecular Formular: C20H25N3O2S
• Molecular Mass: 371.4964
• Monoisotopic Mass: 371.16674806
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCc3sccc3)CC2)c([nH]cc1)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1cccs1)CCN(C2)C(=O)c1cc[nH]c1C
• InChI: InChI=1S/C20H25N3O2S/c1-14-17(6-9-21-14)20(25)22-10-8-18-15(13-22)4-5-19(24)23(18)11-7-16-3-2-12-26-16/h2-3,6,9,12,15,18,21H,4-5,7-8,10-11,13H2,1H3/t15-,18+/m0/s1
• InChIKey: JVQPAQQGPVELCJ-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.021699
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0019643
• LogD (pH = 7.4): 2.0019646
• Log P: 2.0019646
• Molar Refractivity: 103.5686 cm^3
• Polarizability: 39.067158 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.39
• LOG S: -3.1
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4