(4aR,8aR)-2-methanesulfonyl-7-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 774155
• Molecular Formular: C18H26N4O3S
• Molecular Mass: 378.48904
• Monoisotopic Mass: 378.17256171
• SMILES: c1(nc(n2c1cccc2)C)CN1C[C@H]2[C@](CCN(S(=O)(=O)C)C2)(CC1)O
• Canonical SMILES: Cc1nc(c2n1cccc2)CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C18H26N4O3S/c1-14-19-16(17-5-3-4-8-22(14)17)13-20-9-6-18(23)7-10-21(26(2,24)25)12-15(18)11-20/h3-5,8,15,23H,6-7,9-13H2,1-2H3/t15-,18-/m1/s1
• InChIKey: VIZRPDKTPTUDJB-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-methanesulfonyl-7-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aR,8aR)-2-methanesulfonyl-7-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aR*,8aR*)-2-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.385324
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2615201
• LogD (pH = 7.4): -2.0928495
• Log P: -1.5779941
• Molar Refractivity: 100.8915 cm^3
• Polarizability: 40.145123 Å^3
• Polar Surface Area: 78.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.08
• LOG S: -2.19
• Polar Surface Area: 78.15 Å^2
• Rotatable Bonds: 2