3-{[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]methyl}-N-(6-methylpyridin-3-yl)benzamide

• ChemBase ID: 553822
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: N1(C[C@@H]([C@H](C1)O)OC(C)C)Cc1cc(C(=O)Nc2cnc(cc2)C)ccc1
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)Cc1cccc(c1)C(=O)Nc1ccc(nc1)C)C
• InChI: InChI=1S/C21H27N3O3/c1-14(2)27-20-13-24(12-19(20)25)11-16-5-4-6-17(9-16)21(26)23-18-8-7-15(3)22-10-18/h4-10,14,19-20,25H,11-13H2,1-3H3,(H,23,26)/t19-,20-/m0/s1
• InChIKey: DOGWZJRUIAVEHI-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]methyl}-N-(6-methylpyridin-3-yl)benzamide
• IUPAC Traditional name: 3-{[(3S,4S)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]methyl}-N-(6-methylpyridin-3-yl)benzamide
• Synonyms: 3-{[(3S*,4S*)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]methyl}-N-(6-methylpyridin-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.511324
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.23141026
• LogD (pH = 7.4): 1.5292542
• Log P: 1.9045398
• Molar Refractivity: 106.4434 cm^3
• Polarizability: 40.639988 Å^3
• Polar Surface Area: 74.69 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: 2.79
• LOG S: -4.28
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 6