(2S,4R)-4-amino-N-methyl-1-[2-(morpholin-4-yl)pyridine-3-carbonyl]pyrrolidine-2-carboxamide

• ChemBase ID: 816629
• Molecular Formular: C16H23N5O3
• Molecular Mass: 333.38552
• Monoisotopic Mass: 333.18008962
• SMILES: N1(C(=O)c2c(N3CCOCC3)nccc2)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cccnc1N1CCOCC1)N
• InChI: InChI=1S/C16H23N5O3/c1-18-15(22)13-9-11(17)10-21(13)16(23)12-3-2-4-19-14(12)20-5-7-24-8-6-20/h2-4,11,13H,5-10,17H2,1H3,(H,18,22)/t11-,13+/m1/s1
• InChIKey: WMALPHALCBDQJH-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-methyl-1-[2-(morpholin-4-yl)pyridine-3-carbonyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-methyl-1-[2-(morpholin-4-yl)pyridine-3-carbonyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-methyl-1-[(2-morpholin-4-ylpyridin-3-yl)carbonyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.164069
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.273783
• LogD (pH = 7.4): -2.9440389
• Log P: -1.2045422
• Molar Refractivity: 89.6547 cm^3
• Polarizability: 33.848804 Å^3
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -3.39
• LOG S: -0.05
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 3