(2S,4S)-4-amino-1-(2-methoxypyridine-3-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 865374
• Molecular Formular: C15H22N4O3
• Molecular Mass: 306.36018
• Monoisotopic Mass: 306.16919058
• SMILES: N1(C(=O)c2c(nccc2)OC)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: COc1ncccc1C(=O)N1C[C@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C15H22N4O3/c1-9(2)18-13(20)12-7-10(16)8-19(12)15(21)11-5-4-6-17-14(11)22-3/h4-6,9-10,12H,7-8,16H2,1-3H3,(H,18,20)/t10-,12-/m0/s1
• InChIKey: MAJSLXTVFDMZDG-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(2-methoxypyridine-3-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-isopropyl-1-(2-methoxypyridine-3-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-isopropyl-1-[(2-methoxypyridin-3-yl)carbonyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.842071
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4180777
• LogD (pH = 7.4): -2.215952
• Log P: -0.47837383
• Molar Refractivity: 81.7822 cm^3
• Polarizability: 31.565928 Å^3
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.08
• LOG S: -1.82
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 4