1-{3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 655785
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H21N3O4/c1-25-14-5-2-4-13(12-14)15-6-3-9-21(15)17(23)8-11-20-10-7-16(22)19-18(20)24/h2,4-5,7,10,12,15H,3,6,8-9,11H2,1H3,(H,19,22,24)
• InChIKey: VGZJXSKUYXBTSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-{3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• Synonyms: 1-{3-[2-(3-methoxyphenyl)-1-pyrrolidinyl]-3-oxopropyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762032
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.75613344
• LogD (pH = 7.4): 0.7542957
• Log P: 0.75615704
• Molar Refractivity: 91.5526 cm^3
• Polarizability: 35.06932 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.54
• LOG S: -2.17
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 5