1-{3-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 650526
• Molecular Formular: C19H23N3O5
• Molecular Mass: 373.40302
• Monoisotopic Mass: 373.16377085
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)CCn1ccc(=O)[nH]c1=O)OC
• InChI: InChI=1S/C19H23N3O5/c1-26-14-3-4-16(27-2)15(11-14)13-5-8-22(12-13)18(24)7-10-21-9-6-17(23)20-19(21)25/h3-4,6,9,11,13H,5,7-8,10,12H2,1-2H3,(H,20,23,25)
• InChIKey: IIZQVLCGBJSGIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-{3-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• Synonyms: 1-{3-[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]-3-oxopropyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762032
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.31299883
• LogD (pH = 7.4): 0.31116104
• Log P: 0.31302238
• Molar Refractivity: 98.2996 cm^3
• Polarizability: 37.61321 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.54
• LOG S: -2.38
• Polar Surface Area: 93.63 Å^2
• Rotatable Bonds: 6