(2R,3S,6R)-3-phenyl-5-[(1-propyl-1H-imidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 828533
• Molecular Formular: C22H30N4
• Molecular Mass: 350.5004
• Monoisotopic Mass: 350.24704698
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)Cc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C22H30N4/c1-2-11-24-14-10-23-20(24)16-26-15-19(17-6-4-3-5-7-17)22-21(26)18-8-12-25(22)13-9-18/h3-7,10,14,18-19,21-22H,2,8-9,11-13,15-16H2,1H3/t19-,21-,22-/m1/s1
• InChIKey: PEJJQTFCQMFUJA-CEMLEFRQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-phenyl-5-[(1-propyl-1H-imidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-phenyl-5-[(1-propylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-3-phenyl-5-[(1-propyl-1H-imidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7747582
• LogD (pH = 7.4): 1.0537919
• Log P: 2.909324
• Molar Refractivity: 106.1001 cm^3
• Polarizability: 41.40986 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.26
• LOG S: -3.53
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5