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

• ChemBase ID: 655514
• Molecular Formular: C22H26N4O3S
• Molecular Mass: 426.53184
• Monoisotopic Mass: 426.17256171
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cscc1)CC2)CCc1ccccc1)CC(=O)N
• Canonical SMILES: NC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cscc1)CCc1ccccc1
• InChI: InChI=1S/C22H26N4O3S/c23-19(27)15-25-20(28)22(8-11-24(12-9-22)14-18-7-13-30-16-18)26(21(25)29)10-6-17-4-2-1-3-5-17/h1-5,7,13,16H,6,8-12,14-15H2,(H2,23,27)
• InChIKey: PMVPPUNWEKHDBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.739875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4364941
• LogD (pH = 7.4): 0.31426919
• Log P: 1.441175
• Molar Refractivity: 115.3232 cm^3
• Polarizability: 44.39078 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: 1.89
• LOG S: -3.16
• Polar Surface Area: 86.95 Å^2
• Rotatable Bonds: 7