1-{2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one

• ChemBase ID: 688680
• Molecular Formular: C12H17N3O3
• Molecular Mass: 251.28168
• Monoisotopic Mass: 251.12699142
• SMILES: c1(=O)n(CC(=O)N2[C@@H](COC)CCC2)cccn1
• Canonical SMILES: COC[C@H]1CCCN1C(=O)Cn1cccnc1=O
• InChI: InChI=1S/C12H17N3O3/c1-18-9-10-4-2-7-15(10)11(16)8-14-6-3-5-13-12(14)17/h3,5-6,10H,2,4,7-9H2,1H3/t10-/m1/s1
• InChIKey: YPRBZIUZUWBEQL-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 1-{2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl}pyrimidin-2-one
• Synonyms: 1-{2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl}pyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.181276
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8857487
• LogD (pH = 7.4): -0.8857485
• Log P: -0.8857485
• Molar Refractivity: 65.9304 cm^3
• Polarizability: 25.03527 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -1.04
• LOG S: -1.46
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 4