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

• ChemBase ID: 560306
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3nc([nH]n3)C)CC2)CCC1=O)CC(C)C
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1n[nH]c(n1)C)C
• InChI: InChI=1S/C18H29N5O2/c1-12(2)10-23-15-8-9-22(11-14(15)4-6-18(23)25)17(24)7-5-16-19-13(3)20-21-16/h12,14-15H,4-11H2,1-3H3,(H,19,20,21)/t14-,15+/m0/s1
• InChIKey: KAFINJRHKQFUFV-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.131255
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.64222527
• LogD (pH = 7.4): 0.63525075
• Log P: 0.64302254
• Molar Refractivity: 96.6001 cm^3
• Polarizability: 36.63026 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.85
• LOG S: -2.46
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5