(2S,4S)-4-amino-N-ethyl-1-[2-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide

• ChemBase ID: 700952
• Molecular Formular: C14H21N5O2
• Molecular Mass: 291.34884
• Monoisotopic Mass: 291.16952494
• SMILES: N1(C(=O)c2c(nccc2)NC)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cccnc1NC)N
• InChI: InChI=1S/C14H21N5O2/c1-3-17-13(20)11-7-9(15)8-19(11)14(21)10-5-4-6-18-12(10)16-2/h4-6,9,11H,3,7-8,15H2,1-2H3,(H,16,18)(H,17,20)/t9-,11-/m0/s1
• InChIKey: NVXVHSBPGZYLIS-ONGXEEELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-ethyl-1-[2-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-ethyl-1-[2-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N-ethyl-1-{[2-(methylamino)pyridin-3-yl]carbonyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.126068
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.7693236
• LogD (pH = 7.4): -2.3556442
• Log P: -0.61449945
• Molar Refractivity: 81.094 cm^3
• Polarizability: 30.175554 Å^3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.92
• LOG S: -1.85
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 4