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

• ChemBase ID: 487018
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: [C@@H]12[C@@](CCN(C(=O)CCOCC)C1)(CCN(C2)Cc1ccncc1)O
• Canonical SMILES: CCOCCC(=O)N1CC[C@@]2([C@H](C1)CN(CC2)Cc1ccncc1)O
• InChI: InChI=1S/C19H29N3O3/c1-2-25-12-5-18(23)22-11-7-19(24)6-10-21(14-17(19)15-22)13-16-3-8-20-9-4-16/h3-4,8-9,17,24H,2,5-7,10-15H2,1H3/t17-,19-/m0/s1
• InChIKey: DKIDXKRRFGYHNL-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.388577
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0826926
• LogD (pH = 7.4): -1.3082563
• Log P: -0.51370263
• Molar Refractivity: 96.8378 cm^3
• Polarizability: 37.803173 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.34
• LOG S: -1.45
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6