2-(2-phenylethyl)-9-[(1-propyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 388720
• Molecular Formular: C24H34N4O
• Molecular Mass: 394.55296
• Monoisotopic Mass: 394.27326173
• SMILES: c1(n(ccn1)CCC)CN1CCC2(CN(C(=O)CC2)CCc2ccccc2)CC1
• Canonical SMILES: CCCn1ccnc1CN1CCC2(CC1)CCC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C24H34N4O/c1-2-14-27-18-13-25-22(27)19-26-16-11-24(12-17-26)10-8-23(29)28(20-24)15-9-21-6-4-3-5-7-21/h3-7,13,18H,2,8-12,14-17,19-20H2,1H3
• InChIKey: PWGKFFZPDRVKTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylethyl)-9-[(1-propyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-phenylethyl)-9-[(1-propylimidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-phenylethyl)-9-[(1-propyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.57
• LOG S: -5.12
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 0

JChem

• Molar Refractivity: 117.5815 cm^3
• Polarizability: 45.56378 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0914298
• LogD (pH = 7.4): 2.5790615
• Log P: 2.870023