(2R)-1-{2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}pyrrolidine-2-carboxamide

• ChemBase ID: 841478
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: N1(C(=O)c2c(c(NCc3cnccc3)ccc2)C)[C@@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@H]1CCCN1C(=O)c1cccc(c1C)NCc1cccnc1
• InChI: InChI=1S/C19H22N4O2/c1-13-15(19(25)23-10-4-8-17(23)18(20)24)6-2-7-16(13)22-12-14-5-3-9-21-11-14/h2-3,5-7,9,11,17,22H,4,8,10,12H2,1H3,(H2,20,24)/t17-/m1/s1
• InChIKey: KFCRVYCUKUVMGS-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-{2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2R)-1-{2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}pyrrolidine-2-carboxamide
• Synonyms: (2R)-1-{2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.847312
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9787747
• LogD (pH = 7.4): 1.051995
• Log P: 1.0530329
• Molar Refractivity: 97.8136 cm^3
• Polarizability: 36.290287 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.84
• LOG S: -1.09
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5