(1S,5R)-3-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 464228
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc2c(c1)nc([nH]2)C)C
• InChI: InChI=1S/C21H26N4O2/c1-13(2)8-9-25-17-6-4-16(21(25)27)11-24(12-17)20(26)15-5-7-18-19(10-15)23-14(3)22-18/h5,7-8,10,16-17H,4,6,9,11-12H2,1-3H3,(H,22,23)/t16-,17+/m0/s1
• InChIKey: RRPVCCAXIHGXMU-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.203038
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.517936
• LogD (pH = 7.4): 1.7943345
• Log P: 1.799477
• Molar Refractivity: 104.9439 cm^3
• Polarizability: 40.847794 Å^3
• Polar Surface Area: 69.3 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: 1.45
• LOG S: -3.11
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3