(4aR,8aR)-2-(1H-1,3-benzodiazole-5-carbonyl)-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 864611
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@](CCN(C(=O)c3cc4nc[nH]c4cc3)C2)(CC1)O)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc[nH]2)N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C17H22N4O4S/c1-26(24,25)21-7-5-17(23)4-6-20(9-13(17)10-21)16(22)12-2-3-14-15(8-12)19-11-18-14/h2-3,8,11,13,23H,4-7,9-10H2,1H3,(H,18,19)/t13-,17-/m1/s1
• InChIKey: NOCCBWILTIPECG-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-(1H-1,3-benzodiazole-5-carbonyl)-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aR,8aR)-2-(1H-1,3-benzodiazole-5-carbonyl)-7-methanesulfonyl-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aR*,8aR*)-2-(1H-benzimidazol-5-ylcarbonyl)-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.747822
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6727843
• LogD (pH = 7.4): -1.5792304
• Log P: -1.5778368
• Molar Refractivity: 95.9339 cm^3
• Polarizability: 38.569508 Å^3
• Polar Surface Area: 106.6 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: -0.97
• LOG S: -2.44
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 1