3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-(1H-imidazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 467343
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1ncc[nH]1)CC2)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ncc[nH]1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H27N5O2/c1-2-26-21(29)27(18-13-16-5-3-4-6-17(16)14-18)20(28)22(26)7-11-25(12-8-22)15-19-23-9-10-24-19/h3-6,9-10,18H,2,7-8,11-15H2,1H3,(H,23,24)
• InChIKey: JZJWENQCQWTHEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-(1H-imidazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-(1H-imidazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-(1H-imidazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618489
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.08494492
• LogD (pH = 7.4): 1.2714499
• Log P: 1.4008523
• Molar Refractivity: 110.3208 cm^3
• Polarizability: 42.43465 Å^3
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.08
• LOG S: -4.11
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 3