1-[(4aS,8aS)-4a-hydroxy-7-(pyridin-3-ylmethyl)-decahydro-2,7-naphthyridin-2-yl]-3-methylbut-2-en-1-one

• ChemBase ID: 672734
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: N1(C(=O)C=C(C)C)C[C@H]2[C@@](CC1)(CCN(C2)Cc1cnccc1)O
• Canonical SMILES: CC(=CC(=O)N1CC[C@@]2([C@H](C1)CN(CC2)Cc1cccnc1)O)C
• InChI: InChI=1S/C19H27N3O2/c1-15(2)10-18(23)22-9-6-19(24)5-8-21(13-17(19)14-22)12-16-4-3-7-20-11-16/h3-4,7,10-11,17,24H,5-6,8-9,12-14H2,1-2H3/t17-,19-/m0/s1
• InChIKey: ADTLYDNWKPLLGH-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aS,8aS)-4a-hydroxy-7-(pyridin-3-ylmethyl)-decahydro-2,7-naphthyridin-2-yl]-3-methylbut-2-en-1-one
• IUPAC Traditional name: 1-[(4aS,8aS)-4a-hydroxy-7-(pyridin-3-ylmethyl)-hexahydro-1H-2,7-naphthyridin-2-yl]-3-methylbut-2-en-1-one
• Synonyms: (4aS*,8aS*)-2-(3-methylbut-2-enoyl)-7-(pyridin-3-ylmethyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.388546
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0563843
• LogD (pH = 7.4): -0.2877002
• Log P: 0.4528875
• Molar Refractivity: 95.5396 cm^3
• Polarizability: 36.862537 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.14
• LOG S: -1.73
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3