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

• ChemBase ID: 438930
• Molecular Formular: C13H22N4O3S
• Molecular Mass: 314.40378
• Monoisotopic Mass: 314.14126158
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1nc[nH]c1)O)C
• Canonical SMILES: O[C@]12CCN(C[C@@H]2CN(CC1)S(=O)(=O)C)Cc1c[nH]cn1
• InChI: InChI=1S/C13H22N4O3S/c1-21(19,20)17-5-3-13(18)2-4-16(7-11(13)8-17)9-12-6-14-10-15-12/h6,10-11,18H,2-5,7-9H2,1H3,(H,14,15)/t11-,13-/m1/s1
• InChIKey: OSUATCJDUYNTIG-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.894388
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3777893
• LogD (pH = 7.4): -2.3449457
• Log P: -2.2576888
• Molar Refractivity: 79.1269 cm^3
• Polarizability: 31.624048 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: -1.6
• LOG S: -0.43
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 2