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

• ChemBase ID: 677298
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)CCc1ccccc1)CCn1c(ncc1)C
• Canonical SMILES: O=C1N(CCn2ccnc2C)C(=O)C2(N1CCc1ccccc1)CCNCC2
• InChI: InChI=1S/C21H27N5O2/c1-17-23-12-14-24(17)15-16-25-19(27)21(8-10-22-11-9-21)26(20(25)28)13-7-18-5-3-2-4-6-18/h2-6,12,14,22H,7-11,13,15-16H2,1H3
• InChIKey: GYLYUSHWERAOGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-[2-(2-methylimidazol-1-yl)ethyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-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): -3.3188262
• LogD (pH = 7.4): -1.8507291
• Log P: 0.91216296
• Molar Refractivity: 106.7845 cm^3
• Polarizability: 41.247738 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: 1.33
• LOG S: -3.12
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6