N-(7-{6-azabicyclo[3.2.1]octane-6-carbonyl}-2-benzyl-1-methyl-1H-1,3-benzodiazol-5-yl)propanamide

• ChemBase ID: 518337
• Molecular Formular: C26H30N4O2
• Molecular Mass: 430.542
• Monoisotopic Mass: 430.23687622
• SMILES: c1(C(=O)N2C3CC(C2)CCC3)c2n(c(nc2cc(c1)NC(=O)CC)Cc1ccccc1)C
• Canonical SMILES: CCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CC2CC1CCC2)C)Cc1ccccc1
• InChI: InChI=1S/C26H30N4O2/c1-3-24(31)27-19-14-21(26(32)30-16-18-10-7-11-20(30)12-18)25-22(15-19)28-23(29(25)2)13-17-8-5-4-6-9-17/h4-6,8-9,14-15,18,20H,3,7,10-13,16H2,1-2H3,(H,27,31)
• InChIKey: QSZHHEWXQQHHLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(7-{6-azabicyclo[3.2.1]octane-6-carbonyl}-2-benzyl-1-methyl-1H-1,3-benzodiazol-5-yl)propanamide
• IUPAC Traditional name: N-(7-{6-azabicyclo[3.2.1]octane-6-carbonyl}-2-benzyl-1-methyl-1,3-benzodiazol-5-yl)propanamide
• Synonyms: N-[7-(6-azabicyclo[3.2.1]oct-6-ylcarbonyl)-2-benzyl-1-methyl-1H-benzimidazol-5-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.452774
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8193998
• LogD (pH = 7.4): 3.9214797
• Log P: 3.922965
• Molar Refractivity: 126.5427 cm^3
• Polarizability: 48.758163 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.89
• LOG S: -6.37
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4