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

• ChemBase ID: 862002
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cn3ncnc3)CC2)CCC1=O)CCCC
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cn1cncn1
• InChI: InChI=1S/C16H25N5O2/c1-2-3-7-21-14-6-8-19(9-13(14)4-5-15(21)22)16(23)10-20-12-17-11-18-20/h11-14H,2-10H2,1H3/t13-,14+/m0/s1
• InChIKey: IZYFSFSCPDVPSC-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-butyl-6-[2-(1H-1,2,4-triazol-1-yl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-butyl-6-[2-(1,2,4-triazol-1-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-butyl-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): -0.31806168
• LogD (pH = 7.4): -0.3178592
• Log P: -0.3178566
• Molar Refractivity: 98.0717 cm^3
• Polarizability: 33.039413 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.48
• LOG S: -1.94
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5