(2R,3R,6R)-5-(1H-1,2,3-benzotriazole-5-carbonyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 481657
• Molecular Formular: C22H22FN5O
• Molecular Mass: 391.4413832
• Monoisotopic Mass: 391.18083857
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)c1cc2nn[nH]c2cc1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C22H22FN5O/c23-16-4-1-13(2-5-16)17-12-28(20-14-7-9-27(10-8-14)21(17)20)22(29)15-3-6-18-19(11-15)25-26-24-18/h1-6,11,14,17,20-21H,7-10,12H2,(H,24,25,26)/t17-,20+,21+/m0/s1
• InChIKey: YONQZWGSKMZMKZ-IOMROCGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-(1H-1,2,3-benzotriazole-5-carbonyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-(1H-1,2,3-benzotriazole-5-carbonyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3R*,6R*)-5-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.397141
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28265718
• LogD (pH = 7.4): 1.9745793
• Log P: 2.2055678
• Molar Refractivity: 108.1946 cm^3
• Polarizability: 41.76348 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.58
• LOG S: -4.26
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2