N-(2,5-dimethoxyphenyl)-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanamide

• ChemBase ID: 692097
• Molecular Formular: C15H20N2O5
• Molecular Mass: 308.3297
• Monoisotopic Mass: 308.13722175
• SMILES: N1(C(=O)CC(=O)Nc2cc(ccc2OC)OC)C[C@@H](CC1)O
• Canonical SMILES: COc1ccc(cc1NC(=O)CC(=O)N1CC[C@H](C1)O)OC
• InChI: InChI=1S/C15H20N2O5/c1-21-11-3-4-13(22-2)12(7-11)16-14(19)8-15(20)17-6-5-10(18)9-17/h3-4,7,10,18H,5-6,8-9H2,1-2H3,(H,16,19)/t10-/m1/s1
• InChIKey: SANUPYPSMQOKNK-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dimethoxyphenyl)-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanamide
• IUPAC Traditional name: N-(2,5-dimethoxyphenyl)-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanamide
• Synonyms: N-(2,5-dimethoxyphenyl)-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.942406
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.31364867
• LogD (pH = 7.4): -0.3136604
• Log P: -0.31364852
• Molar Refractivity: 80.666 cm^3
• Polarizability: 30.631414 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.38
• LOG S: -2.44
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 5