(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase ID: 574442
• Molecular Formular: C17H31N5O3S
• Molecular Mass: 385.52474
• Monoisotopic Mass: 385.21476088
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1cn(nc1)C(C)C)O)N(C)C
• Canonical SMILES: CC(n1ncc(c1)CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)N(C)C)O)C
• InChI: InChI=1S/C17H31N5O3S/c1-14(2)22-11-15(9-18-22)10-20-7-5-17(23)6-8-21(13-16(17)12-20)26(24,25)19(3)4/h9,11,14,16,23H,5-8,10,12-13H2,1-4H3/t16-,17-/m1/s1
• InChIKey: IOODAXOGQWXXDT-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-decahydro-2,7-naphthyridine-2-sulfonamide
• IUPAC Traditional name: (4aR,8aR)-4a-hydroxy-7-[(1-isopropylpyrazol-4-yl)methyl]-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
• Synonyms: (4aR*,8aR*)-4a-hydroxy-7-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.385192
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.784655
• LogD (pH = 7.4): -1.263315
• Log P: -1.0281497
• Molar Refractivity: 113.3332 cm^3
• Polarizability: 40.39755 Å^3
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.66
• LOG S: -0.9
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 3