(1S,6R)-9-{[1-(3-methylbutyl)-1H-1,3-benzodiazol-2-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 547776
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1(n(c2c(n1)cccc2)CCC(C)C)CN1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: CC(CCn1c(CN2[C@@H]3CNC(=O)C[C@H]2CC3)nc2c1cccc2)C
• InChI: InChI=1S/C20H28N4O/c1-14(2)9-10-23-18-6-4-3-5-17(18)22-19(23)13-24-15-7-8-16(24)12-21-20(25)11-15/h3-6,14-16H,7-13H2,1-2H3,(H,21,25)/t15-,16+/m1/s1
• InChIKey: XQNBXNKICAXBQT-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-{[1-(3-methylbutyl)-1H-1,3-benzodiazol-2-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-{[1-(3-methylbutyl)-1,3-benzodiazol-2-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-{[1-(3-methylbutyl)-1H-benzimidazol-2-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.443368
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.39439467
• LogD (pH = 7.4): 2.1032815
• Log P: 2.5941975
• Molar Refractivity: 98.5724 cm^3
• Polarizability: 39.79714 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.06
• LOG S: -4.3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5