N-[(3S,4R)-1-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 632854
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H22N4O4/c1-12-3-5-14(6-4-12)15-9-23(10-16(15)20-13(2)24)18(26)11-22-8-7-17(25)21-19(22)27/h3-8,15-16H,9-11H2,1-2H3,(H,20,24)(H,21,25,27)/t15-,16+/m0/s1
• InChIKey: IMSWDABUZBPAIR-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[2-(2,4-dioxo-3H-pyrimidin-1-yl)acetyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-[(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)acetyl]-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.746825
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4166329
• LogD (pH = 7.4): -0.418536
• Log P: -0.4166085
• Molar Refractivity: 98.079 cm^3
• Polarizability: 37.386967 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.17
• LOG S: -3.36
• Polar Surface Area: 104.27 Å^2
• Rotatable Bonds: 4