(4aS,8aR)-1-(2-aminoethyl)-6-[2-(thiophen-3-yl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 772769
• Molecular Formular: C16H23N3O2S
• Molecular Mass: 321.43772
• Monoisotopic Mass: 321.15109799
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3cscc3)CC2)CCC1=O)CCN
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1cscc1
• InChI: InChI=1S/C16H23N3O2S/c17-5-7-19-14-3-6-18(10-13(14)1-2-15(19)20)16(21)9-12-4-8-22-11-12/h4,8,11,13-14H,1-3,5-7,9-10,17H2/t13-,14+/m0/s1
• InChIKey: VHWMEKSYSIUKPX-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.18007
• LogD (pH = 7.4): -1.9801358
• Log P: -0.23987293
• Molar Refractivity: 86.3992 cm^3
• Polarizability: 33.58617 Å^3
• Polar Surface Area: 66.64 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: 0.64
• LOG S: -2.09
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4