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

• ChemBase ID: 747267
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: N1(C(=O)c2[nH]ccc2)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)c1ccc[nH]1)OC
• InChI: InChI=1S/C17H20N2O3/c1-21-13-5-6-16(22-2)14(10-13)12-7-9-19(11-12)17(20)15-4-3-8-18-15/h3-6,8,10,12,18H,7,9,11H2,1-2H3
• InChIKey: NKYQNEZVMOYUSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.759941
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8603551
• LogD (pH = 7.4): 1.860355
• Log P: 1.8603553
• Molar Refractivity: 84.6001 cm^3
• Polarizability: 32.141953 Å^3
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.52
• LOG S: -1.83
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 4