(4aS,8aS)-2-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 610210
• Molecular Formular: C19H31N5O
• Molecular Mass: 345.48234
• Monoisotopic Mass: 345.25286064
• SMILES: N1(c2ncc(CN3CCN(CC3)C)cc2)C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(nc1)N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C19H31N5O/c1-22-8-10-23(11-9-22)14-16-2-3-18(21-12-16)24-7-5-19(25)4-6-20-13-17(19)15-24/h2-3,12,17,20,25H,4-11,13-15H2,1H3/t17-,19-/m0/s1
• InChIKey: NKYMWKDHXWPXMG-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}-octahydro-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.389672
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.8696012
• LogD (pH = 7.4): -2.9852548
• Log P: 0.0062769162
• Molar Refractivity: 102.1627 cm^3
• Polarizability: 39.361183 Å^3
• Polar Surface Area: 54.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.9
• LOG S: 0.06
• Polar Surface Area: 54.87 Å^2
• Rotatable Bonds: 3