3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(2-methoxy-6-methylphenyl)benzamide

• ChemBase ID: 577114
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: N(C(=O)c1cc(CN2C[C@H](CC2)O)ccc1)c1c(OC)cccc1C
• Canonical SMILES: COc1cccc(c1NC(=O)c1cccc(c1)CN1CC[C@@H](C1)O)C
• InChI: InChI=1S/C20H24N2O3/c1-14-5-3-8-18(25-2)19(14)21-20(24)16-7-4-6-15(11-16)12-22-10-9-17(23)13-22/h3-8,11,17,23H,9-10,12-13H2,1-2H3,(H,21,24)/t17-/m0/s1
• InChIKey: IOMNAXNHJDXXIU-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(2-methoxy-6-methylphenyl)benzamide
• IUPAC Traditional name: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(2-methoxy-6-methylphenyl)benzamide
• Synonyms: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(2-methoxy-6-methylphenyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.724952
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.29095697
• LogD (pH = 7.4): 2.0332372
• Log P: 2.6203773
• Molar Refractivity: 100.4975 cm^3
• Polarizability: 37.839436 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.2
• LOG S: -2.71
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5