(2R,3R,6R)-3-phenyl-5-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 574669
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: N1(C(=O)c2c3n(nc2)CCCC3)[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: O=C(c1cnn2c1CCCC2)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C23H28N4O/c28-23(18-14-24-27-11-5-4-8-20(18)27)26-15-19(16-6-2-1-3-7-16)22-21(26)17-9-12-25(22)13-10-17/h1-3,6-7,14,17,19,21-22H,4-5,8-13,15H2/t19-,21+,22+/m0/s1
• InChIKey: SQERNBVVEIWHLB-KSEOMHKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-phenyl-5-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-phenyl-5-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-phenyl-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.29718566
• LogD (pH = 7.4): 1.4769233
• Log P: 2.3291962
• Molar Refractivity: 121.4246 cm^3
• Polarizability: 41.9598 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.4
• LOG S: -4.0
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2