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

• ChemBase ID: 825704
• Molecular Formular: C15H23N5O2
• Molecular Mass: 305.37542
• Monoisotopic Mass: 305.185175
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)CN(Cc1cccnc1)C)N
• InChI: InChI=1S/C15H23N5O2/c1-17-15(22)13-6-12(16)9-20(13)14(21)10-19(2)8-11-4-3-5-18-7-11/h3-5,7,12-13H,6,8-10,16H2,1-2H3,(H,17,22)/t12-,13+/m1/s1
• InChIKey: HDUVSGCPWYYTTD-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.372872
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.847622
• LogD (pH = 7.4): -3.7092576
• Log P: -1.9267459
• Molar Refractivity: 83.2092 cm^3
• Polarizability: 32.59483 Å^3
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.34
• LOG S: -0.29
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 5