2-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]-N-(1,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase ID: 330260
• Molecular Formular: C16H27N5O2
• Molecular Mass: 321.41788
• Monoisotopic Mass: 321.21647513
• SMILES: c1(c(n(nc1)C)C)NC(=O)CN1C[C@@]2([C@H](NCCC2)CC1)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)CC(=O)Nc1cnn(c1C)C
• InChI: InChI=1S/C16H27N5O2/c1-12-13(8-18-20(12)2)19-15(23)9-21-7-4-14-16(10-21,11-22)5-3-6-17-14/h8,14,17,22H,3-7,9-11H2,1-2H3,(H,19,23)/t14-,16-/m1/s1
• InChIKey: SRGIVBCKFOANOD-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]-N-(1,5-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC Traditional name: 2-[(4aS,8aR)-4a-(hydroxymethyl)-octahydro-1,6-naphthyridin-6-yl]-N-(1,5-dimethylpyrazol-4-yl)acetamide
• Synonyms: N-(1,5-dimethyl-1H-pyrazol-4-yl)-2-[(4aS*,8aR*)-4a-(hydroxymethyl)octahydro-1,6-naphthyridin-6(2H)-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.549171
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.343716
• LogD (pH = 7.4): -3.4446273
• Log P: -1.1061994
• Molar Refractivity: 101.9629 cm^3
• Polarizability: 34.34841 Å^3
• Polar Surface Area: 82.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.17
• LOG S: -3.0
• Polar Surface Area: 82.42 Å^2
• Rotatable Bonds: 4