(4aS,8aS)-2-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 664579
• Molecular Formular: C12H20N4O3S
• Molecular Mass: 300.3772
• Monoisotopic Mass: 300.12561152
• SMILES: S(=O)(=O)(c1cn(nc1)C)N1C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: Cn1ncc(c1)S(=O)(=O)N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C12H20N4O3S/c1-15-9-11(7-14-15)20(18,19)16-5-3-12(17)2-4-13-6-10(12)8-16/h7,9-10,13,17H,2-6,8H2,1H3/t10-,12-/m0/s1
• InChIKey: AMHNDNFUDRVZNR-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-(1-methylpyrazol-4-ylsulfonyl)-octahydro-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.386261
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.9734106
• LogD (pH = 7.4): -3.9654686
• Log P: -1.7858255
• Molar Refractivity: 85.8394 cm^3
• Polarizability: 29.690273 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.53
• LOG S: 0.07
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 1