(1R,5R)-6-(3-methylbut-2-en-1-yl)-3-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 320879
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: N1(C(=O)c2ccc(n3cnnc3)cc2)C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(cc1)n1cnnc1)C
• InChI: InChI=1S/C21H27N5O/c1-16(2)9-10-24-11-17-3-6-20(24)13-25(12-17)21(27)18-4-7-19(8-5-18)26-14-22-23-15-26/h4-5,7-9,14-15,17,20H,3,6,10-13H2,1-2H3/t17-,20-/m1/s1
• InChIKey: QIJZTXTWOSSUBU-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(3-methylbut-2-en-1-yl)-3-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-(3-methylbut-2-en-1-yl)-3-[4-(1,2,4-triazol-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9280607
• LogD (pH = 7.4): 0.8384188
• Log P: 1.8524029
• Molar Refractivity: 120.0841 cm^3
• Polarizability: 41.294308 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.08
• LOG S: -3.64
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4