(4aS,8aR)-1-[3-(methylsulfanyl)propyl]-6-(1H-pyrrole-2-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 394656
• Molecular Formular: C17H25N3O2S
• Molecular Mass: 335.4643
• Monoisotopic Mass: 335.16674806
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3[nH]ccc3)CC2)CCC1=O)CCCSC
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C17H25N3O2S/c1-23-11-3-9-20-15-7-10-19(12-13(15)5-6-16(20)21)17(22)14-4-2-8-18-14/h2,4,8,13,15,18H,3,5-7,9-12H2,1H3/t13-,15+/m0/s1
• InChIKey: QRHGKEHRNQYFLP-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-[3-(methylsulfanyl)propyl]-6-(1H-pyrrole-2-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-[3-(methylsulfanyl)propyl]-6-(1H-pyrrole-2-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-[3-(methylthio)propyl]-6-(1H-pyrrol-2-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.760295
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8046246
• LogD (pH = 7.4): 0.8046249
• Log P: 0.8046251
• Molar Refractivity: 93.7658 cm^3
• Polarizability: 35.795364 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: -0.18
• LOG S: -2.8
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5