3-[(1-ethyl-1H-imidazol-5-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 509688
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)CCc1ccccc1)Cc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1CN1C(=O)N(C2(C1=O)CCNCC2)CCc1ccccc1
• InChI: InChI=1S/C21H27N5O2/c1-2-24-16-23-14-18(24)15-25-19(27)21(9-11-22-12-10-21)26(20(25)28)13-8-17-6-4-3-5-7-17/h3-7,14,16,22H,2,8-13,15H2,1H3
• InChIKey: PIJUYQSNKLBMTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-ethyl-1H-imidazol-5-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-[(3-ethylimidazol-4-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-[(1-ethyl-1H-imidazol-5-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7052357
• LogD (pH = 7.4): -1.5652262
• Log P: 0.98865956
• Molar Refractivity: 107.4935 cm^3
• Polarizability: 41.24194 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.3
• LOG S: -3.09
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6