N-cyclohexyl-2-[1-cyclopentyl-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(prop-2-yn-1-yl)acetamide

• ChemBase ID: 430503
• Molecular Formular: C27H34N2O4
• Molecular Mass: 450.56986
• Monoisotopic Mass: 450.25185758
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(C1CCCCC1)CC#C)c1cc(OC)ccc1
• Canonical SMILES: C#CCN(C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1cccc(c1)OC)C1CCCCC1
• InChI: InChI=1S/C27H34N2O4/c1-3-16-28(21-11-5-4-6-12-21)24(30)18-27(20-10-9-15-23(17-20)33-2)19-25(31)29(26(27)32)22-13-7-8-14-22/h1,9-10,15,17,21-22H,4-8,11-14,16,18-19H2,2H3
• InChIKey: ZRWKYVXSQODQNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-2-[1-cyclopentyl-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(prop-2-yn-1-yl)acetamide
• IUPAC Traditional name: N-cyclohexyl-2-[1-cyclopentyl-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(prop-2-yn-1-yl)acetamide
• Synonyms: N-cyclohexyl-2-[1-cyclopentyl-3-(3-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-2-propyn-1-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.575087
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4521294
• LogD (pH = 7.4): 3.4521296
• Log P: 3.4521296
• Molar Refractivity: 125.7014 cm^3
• Polarizability: 48.88597 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.43
• LOG S: -5.75
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 7