N-(3,5-dimethoxyphenyl)-4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide

• ChemBase ID: 790830
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: C(=O)(Nc1cc(cc(c1)OC)OC)c1ccc(CN2C[C@H](CC2)O)cc1
• Canonical SMILES: COc1cc(cc(c1)OC)NC(=O)c1ccc(cc1)CN1CC[C@@H](C1)O
• InChI: InChI=1S/C20H24N2O4/c1-25-18-9-16(10-19(11-18)26-2)21-20(24)15-5-3-14(4-6-15)12-22-8-7-17(23)13-22/h3-6,9-11,17,23H,7-8,12-13H2,1-2H3,(H,21,24)/t17-/m0/s1
• InChIKey: SDJPJKXGWBTHBH-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethoxyphenyl)-4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide
• IUPAC Traditional name: N-(3,5-dimethoxyphenyl)-4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide
• Synonyms: N-(3,5-dimethoxyphenyl)-4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.533112
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.91247785
• LogD (pH = 7.4): 0.8414938
• Log P: 1.9492847
• Molar Refractivity: 101.9195 cm^3
• Polarizability: 38.593376 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.96
• LOG S: -3.48
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 6