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

• ChemBase ID: 587235
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: N1(C(=O)c2[nH]nc(c2)C)[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C20H24N4O/c1-13-11-17(22-21-13)20(25)24-12-16(14-5-3-2-4-6-14)19-18(24)15-7-9-23(19)10-8-15/h2-6,11,15-16,18-19H,7-10,12H2,1H3,(H,21,22)/t16-,18+,19+/m0/s1
• InChIKey: PNNRGWFSZIRRBQ-QXAKKESOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.851285
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.070738
• LogD (pH = 7.4): 0.7020185
• Log P: 1.443516
• Molar Refractivity: 98.1345 cm^3
• Polarizability: 37.244564 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: 1.33
• LOG S: -2.79
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2