(2S,4R)-4-amino-N-methyl-1-{2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}pyrrolidine-2-carboxamide

• ChemBase ID: 571901
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: N1(C(=O)c2c(c(NCc3cnccc3)ccc2)C)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cccc(c1C)NCc1cccnc1)N
• InChI: InChI=1S/C20H25N5O2/c1-13-16(20(27)25-12-15(21)9-18(25)19(26)22-2)6-3-7-17(13)24-11-14-5-4-8-23-10-14/h3-8,10,15,18,24H,9,11-12,21H2,1-2H3,(H,22,26)/t15-,18+/m1/s1
• InChIKey: JKEWMCPJQNICAX-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-methyl-1-{2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-methyl-1-{2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-methyl-1-{2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.46891
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.9917686
• LogD (pH = 7.4): -1.7164863
• Log P: 0.022129554
• Molar Refractivity: 105.6857 cm^3
• Polarizability: 39.657906 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: -1.52
• LOG S: -0.59
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 5