2-[2,4-dioxo-1-(2-phenylethyl)-8-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

• ChemBase ID: 657927
• Molecular Formular: C28H40N4O3
• Molecular Mass: 480.6422
• Monoisotopic Mass: 480.31004116
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCC1=C(CCCC1(C)C)C)CCc1ccccc1)CC(=O)N
• Canonical SMILES: NC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)CCC1=C(C)CCCC1(C)C)CCc1ccccc1
• InChI: InChI=1S/C28H40N4O3/c1-21-8-7-13-27(2,3)23(21)12-16-30-18-14-28(15-19-30)25(34)31(20-24(29)33)26(35)32(28)17-11-22-9-5-4-6-10-22/h4-6,9-10H,7-8,11-20H2,1-3H3,(H2,29,33)
• InChIKey: SGDRQHMPSSDDNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,4-dioxo-1-(2-phenylethyl)-8-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• IUPAC Traditional name: 2-[2,4-dioxo-1-(2-phenylethyl)-8-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• Synonyms: 2-{2,4-dioxo-1-(2-phenylethyl)-8-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-1,3,8-triazaspiro[4.5]dec-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.751903
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5954486
• LogD (pH = 7.4): 0.47254857
• Log P: 2.8420062
• Molar Refractivity: 138.1835 cm^3
• Polarizability: 53.56726 Å^3
• Polar Surface Area: 86.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.71
• LOG S: -3.85
• Polar Surface Area: 86.95 Å^2
• Rotatable Bonds: 8