(2R,3S,6R)-5-(1H-indazole-3-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 552087
• Molecular Formular: C23H24N4O
• Molecular Mass: 372.46286
• Monoisotopic Mass: 372.19501141
• SMILES: N1(C(=O)c2n[nH]c3c2cccc3)[C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C23H24N4O/c28-23(20-17-8-4-5-9-19(17)24-25-20)27-14-18(15-6-2-1-3-7-15)22-21(27)16-10-12-26(22)13-11-16/h1-9,16,18,21-22H,10-14H2,(H,24,25)/t18-,21-,22-/m1/s1
• InChIKey: YJEAKTPNLCMBGM-STZQEDGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-5-(1H-indazole-3-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-5-(1H-indazole-3-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-5-(1H-indazol-3-ylcarbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.19691
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22689064
• LogD (pH = 7.4): 1.9993457
• Log P: 2.8178685
• Molar Refractivity: 109.6212 cm^3
• Polarizability: 43.017403 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.37
• LOG S: -3.94
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2