(4aS,8aR)-6-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-1-butyl-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 792983
• Molecular Formular: C17H28N6O2
• Molecular Mass: 348.44322
• Monoisotopic Mass: 348.22737417
• SMILES: n1c([nH]nc1CCC(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCCC)CC1)N
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C17H28N6O2/c1-2-3-9-23-13-8-10-22(11-12(13)4-6-16(23)25)15(24)7-5-14-19-17(18)21-20-14/h12-13H,2-11H2,1H3,(H3,18,19,20,21)/t12-,13+/m0/s1
• InChIKey: GSEYHFIUWPOJKO-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-1-butyl-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-1-butyl-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-1-butyloctahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.454674
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.34931558
• LogD (pH = 7.4): 0.3454247
• Log P: 0.38146314
• Molar Refractivity: 96.4625 cm^3
• Polarizability: 36.02225 Å^3
• Polar Surface Area: 108.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.52
• LOG S: -2.19
• Polar Surface Area: 108.21 Å^2
• Rotatable Bonds: 6