N-{3-[(4aS,8aR)-1-[3-(methylsulfanyl)propyl]-2-oxo-decahydro-1,6-naphthyridin-6-yl]-3-oxopropyl}acetamide

• ChemBase ID: 432951
• Molecular Formular: C17H29N3O3S
• Molecular Mass: 355.49546
• Monoisotopic Mass: 355.1929628
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCNC(=O)C)CC2)CCC1=O)CCCSC
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCNC(=O)C
• InChI: InChI=1S/C17H29N3O3S/c1-13(21)18-8-6-16(22)19-10-7-15-14(12-19)4-5-17(23)20(15)9-3-11-24-2/h14-15H,3-12H2,1-2H3,(H,18,21)/t14-,15+/m0/s1
• InChIKey: PXBDWHFOYPTCKV-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(4aS,8aR)-1-[3-(methylsulfanyl)propyl]-2-oxo-decahydro-1,6-naphthyridin-6-yl]-3-oxopropyl}acetamide
• IUPAC Traditional name: N-{3-[(4aS,8aR)-1-[3-(methylsulfanyl)propyl]-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]-3-oxopropyl}acetamide
• Synonyms: N-{3-[(4aS*,8aR*)-1-[3-(methylthio)propyl]-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]-3-oxopropyl}acetamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.713832
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.91770566
• LogD (pH = 7.4): -0.91770506
• Log P: -0.91770506
• Molar Refractivity: 95.9619 cm^3
• Polarizability: 37.30423 Å^3
• Polar Surface Area: 69.72 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 1
• Log P: -0.01
• LOG S: -3.09
• Polar Surface Area: 69.72 Å^2