(2R,3S,6R)-5-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 762376
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: c1(C(=O)N2[C@H]3[C@@H]([C@H](C2)c2ccccc2)N2CCC3CC2)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)C
• InChI: InChI=1S/C23H30N4O/c1-4-27-16(3)20(15(2)24-27)23(28)26-14-19(17-8-6-5-7-9-17)22-21(26)18-10-12-25(22)13-11-18/h5-9,18-19,21-22H,4,10-14H2,1-3H3/t19-,21-,22-/m1/s1
• InChIKey: SHQIXYJSHQRAFC-CEMLEFRQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-5-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-5-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-5-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbonyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.30549428
• LogD (pH = 7.4): 1.4688618
• Log P: 2.323816
• Molar Refractivity: 123.3713 cm^3
• Polarizability: 42.609814 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: 2.79
• LOG S: -4.34
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3