2-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-5-methylpyrazine

• ChemBase ID: 521621
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: N1(C(=O)c2ncc(nc2)C)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)c1cnc(cn1)C)OC
• InChI: InChI=1S/C18H21N3O3/c1-12-9-20-16(10-19-12)18(22)21-7-6-13(11-21)15-8-14(23-2)4-5-17(15)24-3/h4-5,8-10,13H,6-7,11H2,1-3H3
• InChIKey: YWLPUZJNCHSYMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-5-methylpyrazine
• IUPAC Traditional name: 2-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-5-methylpyrazine
• Synonyms: 2-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}-5-methylpyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9423441
• LogD (pH = 7.4): 0.9423456
• Log P: 0.9423456
• Molar Refractivity: 89.8695 cm^3
• Polarizability: 34.420776 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.25
• LOG S: -2.65
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 4