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

• ChemBase ID: 696715
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)CCc1ccccc1)Cc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CN1C(=O)N(C2(C1=O)CCNCC2)CCc1ccccc1
• InChI: InChI=1S/C21H27N5O2/c1-2-24-15-13-23-18(24)16-25-19(27)21(9-11-22-12-10-21)26(20(25)28)14-8-17-6-4-3-5-7-17/h3-7,13,15,22H,2,8-12,14,16H2,1H3
• InChIKey: WPWNNQKANWFSBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-[(1-ethylimidazol-2-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-[(1-ethyl-1H-imidazol-2-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): -2.6049242
• LogD (pH = 7.4): -1.395963
• Log P: 1.1418248
• Molar Refractivity: 106.943 cm^3
• Polarizability: 41.242805 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: 1.86
• LOG S: -3.57
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6