(4aS,8aR)-1-propyl-6-[2-(1H-1,2,4-triazol-1-yl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 862158
• Molecular Formular: C15H23N5O2
• Molecular Mass: 305.37542
• Monoisotopic Mass: 305.185175
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cn3ncnc3)CC2)CCC1=O)CCC
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cn1cncn1
• InChI: InChI=1S/C15H23N5O2/c1-2-6-20-13-5-7-18(8-12(13)3-4-14(20)21)15(22)9-19-11-16-10-17-19/h10-13H,2-9H2,1H3/t12-,13+/m0/s1
• InChIKey: XKOIZVPDDIOWKH-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.76263034
• LogD (pH = 7.4): -0.76242787
• Log P: -0.7624253
• Molar Refractivity: 93.4707 cm^3
• Polarizability: 31.207327 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.05
• LOG S: -2.69
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4