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

• ChemBase ID: 725201
• Molecular Formular: C14H22N4O3
• Molecular Mass: 294.34948
• Monoisotopic Mass: 294.16919058
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C14H22N4O3/c1-2-3-10-8-18(9-11(10)15)13(20)5-7-17-6-4-12(19)16-14(17)21/h4,6,10-11H,2-3,5,7-9,15H2,1H3,(H,16,19,21)/t10-,11-/m0/s1
• InChIKey: LERCEGAYGHAUSJ-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.924305
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7362266
• LogD (pH = 7.4): -2.738261
• Log P: -1.2825283
• Molar Refractivity: 77.4004 cm^3
• Polarizability: 30.02296 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.6
• LOG S: -2.15
• Polar Surface Area: 101.19 Å^2
• Rotatable Bonds: 5