(4aR,8aR)-2-{imidazo[1,2-a]pyrimidine-2-carbonyl}-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 695325
• Molecular Formular: C16H21N5O4S
• Molecular Mass: 379.43404
• Monoisotopic Mass: 379.13142518
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1C[C@H]2[C@@](CC1)(CCN(S(=O)(=O)C)C2)O
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C16H21N5O4S/c1-26(24,25)21-8-4-16(23)3-7-19(9-12(16)10-21)14(22)13-11-20-6-2-5-17-15(20)18-13/h2,5-6,11-12,23H,3-4,7-10H2,1H3/t12-,16-/m1/s1
• InChIKey: XTOYTTKCPNHJDJ-MLGOLLRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-{imidazo[1,2-a]pyrimidine-2-carbonyl}-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aR,8aR)-2-{imidazo[1,2-a]pyrimidine-2-carbonyl}-7-methanesulfonyl-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aR*,8aR*)-2-(imidazo[1,2-a]pyrimidin-2-ylcarbonyl)-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Polarizability: 36.446293 Å^3
• Polar Surface Area: 108.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.383638
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.6442075
• LogD (pH = 7.4): -2.6441956
• Log P: -2.6441956
• Molar Refractivity: 95.383 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 108.11 Å^2
• Rotatable Bonds: 1
• H Acceptors: 6
• H Donor: 1
• Log P: -1.54
• LOG S: -1.96