(2R,3R,6R)-5-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 468558
• Molecular Formular: C24H26N4O2
• Molecular Mass: 402.48884
• Monoisotopic Mass: 402.20557609
• SMILES: N1(C(=O)c2cc(n[nH]2)c2oc(cc2)C)[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C24H26N4O2/c1-15-7-8-21(30-15)19-13-20(26-25-19)24(29)28-14-18(16-5-3-2-4-6-16)23-22(28)17-9-11-27(23)12-10-17/h2-8,13,17-18,22-23H,9-12,14H2,1H3,(H,25,26)/t18-,22+,23+/m0/s1
• InChIKey: GOMHHPMYBVTYEC-CDNPAEQRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-3-phenyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.781903
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.11645623
• LogD (pH = 7.4): 1.8681605
• Log P: 2.250076
• Molar Refractivity: 115.8478 cm^3
• Polarizability: 45.078987 Å^3
• Polar Surface Area: 65.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.54
• LOG S: -4.3
• Polar Surface Area: 65.37 Å^2
• Rotatable Bonds: 3