N-({6-[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]pyridin-3-yl}methyl)acetamide

• ChemBase ID: 786243
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: N1(c2ncc(CNC(=O)C)cc2)C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: CC(=O)NCc1ccc(nc1)N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C16H24N4O2/c1-12(21)18-8-13-2-3-15(19-9-13)20-7-5-16(22)4-6-17-10-14(16)11-20/h2-3,9,14,17,22H,4-8,10-11H2,1H3,(H,18,21)/t14-,16-/m0/s1
• InChIKey: YQLIVTBVNVMETO-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({6-[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]pyridin-3-yl}methyl)acetamide
• IUPAC Traditional name: N-({6-[(4aS,8aS)-4a-hydroxy-octahydro-2,7-naphthyridin-2-yl]pyridin-3-yl}methyl)acetamide
• Synonyms: N-({6-[(4aS*,8aS*)-4a-hydroxyoctahydro-2,7-naphthyridin-2(1H)-yl]pyridin-3-yl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.334227
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.6700535
• LogD (pH = 7.4): -2.9939208
• Log P: -0.8376244
• Molar Refractivity: 85.4871 cm^3
• Polarizability: 32.72815 Å^3
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.08
• LOG S: -1.81
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 3