(2S,4R)-4-amino-N-methyl-1-{2-[(pyridin-2-ylmethyl)amino]benzoyl}pyrrolidine-2-carboxamide

• ChemBase ID: 823073
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: N1(C(=O)c2c(NCc3ncccc3)cccc2)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccccc1NCc1ccccn1)N
• InChI: InChI=1S/C19H23N5O2/c1-21-18(25)17-10-13(20)12-24(17)19(26)15-7-2-3-8-16(15)23-11-14-6-4-5-9-22-14/h2-9,13,17,23H,10-12,20H2,1H3,(H,21,25)/t13-,17+/m1/s1
• InChIKey: KFYMFWPHOQNVEE-DYVFJYSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-methyl-1-{2-[(pyridin-2-ylmethyl)amino]benzoyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-methyl-1-{2-[(pyridin-2-ylmethyl)amino]benzoyl}pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-methyl-1-{2-[(pyridin-2-ylmethyl)amino]benzoyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.224228
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.7083106
• LogD (pH = 7.4): -1.4975104
• Log P: 0.24018006
• Molar Refractivity: 100.1223 cm^3
• Polarizability: 37.895893 Å^3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.21
• LOG S: -0.75
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 5