2-{5-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol

• ChemBase ID: 418334
• Molecular Formular: C18H24N4O4S
• Molecular Mass: 392.47256
• Monoisotopic Mass: 392.15182627
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc4ncn(c4cc3)CCO)C[C@H](C1)CC2)C
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C18H24N4O4S/c1-27(25,26)21-9-13-2-4-15(11-21)22(10-13)18(24)14-3-5-17-16(8-14)19-12-20(17)6-7-23/h3,5,8,12-13,15,23H,2,4,6-7,9-11H2,1H3/t13-,15+/m0/s1
• InChIKey: SOLALDQXHZECMK-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-benzodiazol-1-yl}ethanol
• Synonyms: 2-(5-{[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1H-benzimidazol-1-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.456238
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8339677
• LogD (pH = 7.4): -0.7706782
• Log P: -0.76979065
• Molar Refractivity: 100.773 cm^3
• Polarizability: 40.324978 Å^3
• Polar Surface Area: 95.74 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: -0.56
• LOG S: -2.89
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 3