1-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase ID: 654001
• Molecular Formular: C15H25N5O2
• Molecular Mass: 307.3913
• Monoisotopic Mass: 307.20082507
• SMILES: [C@]12(CN(C(=O)CCCn3ncnc3)CC[C@H]1NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C15H25N5O2/c21-10-15-5-2-6-17-13(15)4-8-19(9-15)14(22)3-1-7-20-12-16-11-18-20/h11-13,17,21H,1-10H2/t13-,15-/m1/s1
• InChIKey: WYAPDWGCCGXEAS-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[(4aS,8aR)-4a-(hydroxymethyl)-octahydro-1,6-naphthyridin-6-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• Synonyms: [(4aS*,8aR*)-6-[4-(1H-1,2,4-triazol-1-yl)butanoyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.023187
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.5378795
• LogD (pH = 7.4): -3.6412745
• Log P: -1.335649
• Molar Refractivity: 94.8499 cm^3
• Polarizability: 32.125824 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.06
• LOG S: -1.85
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 5