(4aR,8aR)-2-(1H-imidazol-2-ylmethyl)-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 572889
• Molecular Formular: C13H22N4O3S
• Molecular Mass: 314.40378
• Monoisotopic Mass: 314.14126158
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1ncc[nH]1)O)C
• Canonical SMILES: O[C@]12CCN(C[C@@H]2CN(CC1)S(=O)(=O)C)Cc1ncc[nH]1
• InChI: InChI=1S/C13H22N4O3S/c1-21(19,20)17-7-3-13(18)2-6-16(8-11(13)9-17)10-12-14-4-5-15-12/h4-5,11,18H,2-3,6-10H2,1H3,(H,14,15)/t11-,13-/m1/s1
• InChIKey: RHVJMVVTQYJZRY-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-(1H-imidazol-2-ylmethyl)-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aR,8aR)-2-(1H-imidazol-2-ylmethyl)-7-methanesulfonyl-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aR*,8aR*)-2-(1H-imidazol-2-ylmethyl)-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.611118
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1187143
• LogD (pH = 7.4): -2.3108218
• Log P: -2.265994
• Molar Refractivity: 78.9761 cm^3
• Polarizability: 31.624807 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.09
• LOG S: -0.86
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 2