(2R,3R,6R)-3-(4-methylphenyl)-5-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 842293
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: N1(C(=O)c2cn(nc2)C(C)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C23H30N4O/c1-15(2)27-13-19(12-24-27)23(28)26-14-20(17-6-4-16(3)5-7-17)22-21(26)18-8-10-25(22)11-9-18/h4-7,12-13,15,18,20-22H,8-11,14H2,1-3H3/t20-,21+,22+/m0/s1
• InChIKey: YKSMPGDPUYOYJO-BHDDXSALSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(4-methylphenyl)-5-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-(1-isopropylpyrazole-4-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-3-(4-methylphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.27409327
• LogD (pH = 7.4): 2.0481908
• Log P: 2.9228811
• Molar Refractivity: 123.0901 cm^3
• Polarizability: 42.69133 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.67
• LOG S: -4.24
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3