2-[8-(2-methylpropyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

• ChemBase ID: 739529
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)C)CCc1ccccc1)CC(=O)N
• Canonical SMILES: CC(CN1CCC2(CC1)C(=O)N(C(=O)N2CCc1ccccc1)CC(=O)N)C
• InChI: InChI=1S/C21H30N4O3/c1-16(2)14-23-12-9-21(10-13-23)19(27)24(15-18(22)26)20(28)25(21)11-8-17-6-4-3-5-7-17/h3-7,16H,8-15H2,1-2H3,(H2,22,26)
• InChIKey: CALZNHBSCAWRCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[8-(2-methylpropyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• IUPAC Traditional name: 2-[8-(2-methylpropyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• Synonyms: 2-[8-isobutyl-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]dec-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.751903
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.206151
• LogD (pH = 7.4): -0.9259075
• Log P: 1.1805631
• Molar Refractivity: 107.349 cm^3
• Polarizability: 41.655785 Å^3
• Polar Surface Area: 86.95 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 1.92
• LOG S: -2.28
• Polar Surface Area: 86.95 Å^2