2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-[(1s,4s)-4-aminocyclohexyl]acetamide

• ChemBase ID: 738605
• Molecular Formular: C22H32N4O3
• Molecular Mass: 400.51448
• Monoisotopic Mass: 400.2474409
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)N[C@@H]1CC[C@H](N)CC1)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(c1ccccc1)C(=O)N[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C22H32N4O3/c1-2-3-13-25-14-15-26(22(29)21(25)28)19(16-7-5-4-6-8-16)20(27)24-18-11-9-17(23)10-12-18/h4-8,17-19H,2-3,9-15,23H2,1H3,(H,24,27)/t17-,18+,19?
• InChIKey: XBUKKGZLJBUSPV-DFNIBXOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-[(1s,4s)-4-aminocyclohexyl]acetamide
• IUPAC Traditional name: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-[(1s,4s)-4-aminocyclohexyl]acetamide
• Synonyms: N-(cis-4-aminocyclohexyl)-2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.242616
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7165328
• LogD (pH = 7.4): -1.2632636
• Log P: 1.306258
• Molar Refractivity: 111.077 cm^3
• Polarizability: 43.490673 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.56
• LOG S: -4.3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 7