5-{2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 691036
• Molecular Formular: C13H20N4O3
• Molecular Mass: 280.3229
• Monoisotopic Mass: 280.15354052
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C13H20N4O3/c1-2-3-8-6-17(7-10(8)14)11(18)4-9-5-15-13(20)16-12(9)19/h5,8,10H,2-4,6-7,14H2,1H3,(H2,15,16,19,20)/t8-,10-/m0/s1
• InChIKey: OTTHYIAAWBZKSS-WPRPVWTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{2-[(3R*,4S*)-3-amino-4-propylpyrrolidin-1-yl]-2-oxoethyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.865324
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.154958
• LogD (pH = 7.4): -3.1569345
• Log P: -1.7571071
• Molar Refractivity: 72.3432 cm^3
• Polarizability: 28.192673 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.15
• LOG S: -2.68
• Polar Surface Area: 112.05 Å^2
• Rotatable Bonds: 4