3-(2-ethyl-1H-imidazol-1-yl)-1-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]propan-1-one

• ChemBase ID: 408085
• Molecular Formular: C25H36N4O
• Molecular Mass: 408.57954
• Monoisotopic Mass: 408.28891179
• SMILES: N1(C(=O)CCn2c(ncc2)CC)CC2(CN(CCCc3ccccc3)CCC2)CC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCC2(C1)CCCN(C2)CCCc1ccccc1
• InChI: InChI=1S/C25H36N4O/c1-2-23-26-14-19-28(23)17-11-24(30)29-18-13-25(21-29)12-7-16-27(20-25)15-6-10-22-8-4-3-5-9-22/h3-5,8-9,14,19H,2,6-7,10-13,15-18,20-21H2,1H3
• InChIKey: OMSYCBGBGPYZNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-1H-imidazol-1-yl)-1-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]propan-1-one
• IUPAC Traditional name: 3-(2-ethylimidazol-1-yl)-1-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]propan-1-one
• Synonyms: 2-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0993779
• LogD (pH = 7.4): 1.0302678
• Log P: 3.2629433
• Molar Refractivity: 122.1269 cm^3
• Polarizability: 47.335823 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.51
• LOG S: -4.45
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7