(1R,5S)-3-{[1-(3-methylbutyl)-1H-1,3-benzodiazol-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 691661
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1(n(c2c(n1)cccc2)CCC(C)C)CN1C[C@@H]2C(=O)N[C@H](C1)CC2
• Canonical SMILES: CC(CCn1c(CN2C[C@@H]3CC[C@H](C2)C(=O)N3)nc2c1cccc2)C
• InChI: InChI=1S/C20H28N4O/c1-14(2)9-10-24-18-6-4-3-5-17(18)22-19(24)13-23-11-15-7-8-16(12-23)21-20(15)25/h3-6,14-16H,7-13H2,1-2H3,(H,21,25)/t15-,16+/m1/s1
• InChIKey: FOFJDXVWUQFUDH-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-3-{[1-(3-methylbutyl)-1H-1,3-benzodiazol-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1R,5S)-3-{[1-(3-methylbutyl)-1,3-benzodiazol-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1R*,5S*)-3-{[1-(3-methylbutyl)-1H-benzimidazol-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.282169
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0397794
• LogD (pH = 7.4): 2.4697824
• Log P: 2.6426551
• Molar Refractivity: 98.8051 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: 3.17
• LOG S: -4.39
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5