5-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole

• ChemBase ID: 731448
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1[C@@H]3C[C@H](C1)CCC3)c2)N1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C20H26N4O2/c1-22-18-6-5-15(19(25)24-13-14-3-2-4-16(24)11-14)12-17(18)21-20(22)23-7-9-26-10-8-23/h5-6,12,14,16H,2-4,7-11,13H2,1H3/t14-,16+/m1/s1
• InChIKey: KQULCRPASXBXJT-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole
• Synonyms: 5-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-ylcarbonyl]-1-methyl-2-(4-morpholinyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4494169
• LogD (pH = 7.4): 2.5987914
• Log P: 2.6011076
• Molar Refractivity: 100.8666 cm^3
• Polarizability: 39.133495 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.29
• LOG S: -2.89
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 2