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

• ChemBase ID: 843043
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccccc1)CCC(C)C)CC(=O)N
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccccc1)CC(=O)N)C
• InChI: InChI=1S/C21H30N4O3/c1-16(2)8-11-25-20(28)24(15-18(22)26)19(27)21(25)9-12-23(13-10-21)14-17-6-4-3-5-7-17/h3-7,16H,8-15H2,1-2H3,(H2,22,26)
• InChIKey: PCYZTSXPKVLXDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.919016
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8236878
• LogD (pH = 7.4): -0.1455577
• Log P: 1.2585169
• Molar Refractivity: 107.272 cm^3
• Polarizability: 41.65382 Å^3
• Polar Surface Area: 86.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.14
• LOG S: -2.3
• Polar Surface Area: 86.95 Å^2
• Rotatable Bonds: 6