(2S,4S)-4-amino-1-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase ID: 422000
• Molecular Formular: C15H23N5O4
• Molecular Mass: 337.37422
• Monoisotopic Mass: 337.17500424
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)Cn1c(=O)[nH]c(=O)cc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)Cn1ccc(=O)[nH]c1=O)N)CC
• InChI: InChI=1S/C15H23N5O4/c1-3-18(4-2)14(23)11-7-10(16)8-20(11)13(22)9-19-6-5-12(21)17-15(19)24/h5-6,10-11H,3-4,7-9,16H2,1-2H3,(H,17,21,24)/t10-,11-/m0/s1
• InChIKey: TXDQNLABGCAKLE-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-[2-(2,4-dioxo-3H-pyrimidin-1-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-[(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]-N,N-diethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.845288
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.2574854
• LogD (pH = 7.4): -4.0564685
• Log P: -2.7706022
• Molar Refractivity: 86.0253 cm^3
• Polarizability: 33.13596 Å^3
• Polar Surface Area: 116.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -2.02
• LOG S: -1.25
• Polar Surface Area: 121.5 Å^2
• Rotatable Bonds: 5