(2S)-1-(1-methyl-1H-pyrrole-2-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 512686
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: C(=O)(N1[C@H](C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1)c1n(ccc1)C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1cccn1C)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C22H22N4O3/c1-25-13-5-10-19(25)22(28)26-14-6-9-18(26)21(27)24-17-8-2-3-11-20(17)29-16-7-4-12-23-15-16/h2-5,7-8,10-13,15,18H,6,9,14H2,1H3,(H,24,27)/t18-/m0/s1
• InChIKey: KMONSECXCJZPBS-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(1-methyl-1H-pyrrole-2-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-(1-methylpyrrole-2-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-N-[2-(pyridin-3-yloxy)phenyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.786268
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.260969
• LogD (pH = 7.4): 2.306811
• Log P: 2.3074532
• Molar Refractivity: 110.1949 cm^3
• Polarizability: 41.341957 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.16
• LOG S: -3.49
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5