2-{5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol

• ChemBase ID: 418824
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: N1(C(=O)c2cc3ncn(c3cc2)CCO)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C20H27N3O2/c1-19(2)9-15-10-20(3,11-19)12-23(15)18(25)14-4-5-17-16(8-14)21-13-22(17)6-7-24/h4-5,8,13,15,24H,6-7,9-12H2,1-3H3/t15-,20-/m1/s1
• InChIKey: RTOUHJBJOVZANS-FOIQADDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-1,3-benzodiazol-1-yl}ethanol
• Synonyms: 2-(5-{[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]carbonyl}-1H-benzimidazol-1-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.456238
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2380075
• LogD (pH = 7.4): 2.3013904
• Log P: 2.3022795
• Molar Refractivity: 97.6043 cm^3
• Polarizability: 38.658722 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.17
• LOG S: -3.54
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3