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

• ChemBase ID: 705850
• Molecular Formular: C24H34N4O
• Molecular Mass: 394.55296
• Monoisotopic Mass: 394.27326173
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(CC)cccc1)CC2)CCCn1cncc1
• Canonical SMILES: CCc1ccccc1CN1CCC2(CC1)CCC(=O)N(C2)CCCn1ccnc1
• InChI: InChI=1S/C24H34N4O/c1-2-21-6-3-4-7-22(21)18-26-15-10-24(11-16-26)9-8-23(29)28(19-24)14-5-13-27-17-12-25-20-27/h3-4,6-7,12,17,20H,2,5,8-11,13-16,18-19H2,1H3
• InChIKey: RJWVIYZZNCJOOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1679037
• LogD (pH = 7.4): 0.652254
• Log P: 2.7240627
• Molar Refractivity: 118.2109 cm^3
• Polarizability: 45.566406 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.04
• LOG S: -4.67
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7