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

• ChemBase ID: 510981
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: N1(C(=O)c2c(n(nc2)CC)C)[C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1
• Canonical SMILES: CCn1ncc(c1C)C(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C23H30N4O/c1-4-27-16(3)19(13-24-27)23(28)26-14-20(17-7-5-15(2)6-8-17)22-21(26)18-9-11-25(22)12-10-18/h5-8,13,18,20-22H,4,9-12,14H2,1-3H3/t20-,21-,22-/m1/s1
• InChIKey: VBMGXOIOOXUQAQ-YPAWHYETSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.04372966
• LogD (pH = 7.4): 1.8176732
• Log P: 2.7058673
• Molar Refractivity: 123.821 cm^3
• Polarizability: 42.612534 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