1,8-bis(2-phenylethyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 860917
• Molecular Formular: C26H33N3O2
• Molecular Mass: 419.55912
• Monoisotopic Mass: 419.25727731
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCc1ccccc1)CCc1ccccc1)C(C)C
• Canonical SMILES: CC(N1C(=O)N(C2(C1=O)CCN(CC2)CCc1ccccc1)CCc1ccccc1)C
• InChI: InChI=1S/C26H33N3O2/c1-21(2)29-24(30)26(28(25(29)31)18-14-23-11-7-4-8-12-23)15-19-27(20-16-26)17-13-22-9-5-3-6-10-22/h3-12,21H,13-20H2,1-2H3
• InChIKey: YTRQZGFCUQVERB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8-bis(2-phenylethyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-isopropyl-1,8-bis(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-isopropyl-1,8-bis(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7981994
• LogD (pH = 7.4): 2.335558
• Log P: 4.0517364
• Molar Refractivity: 124.233 cm^3
• Polarizability: 48.12344 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.9
• LOG S: -5.16
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6