(2S,4R)-4-amino-1-[(2R)-oxolane-2-carbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 620747
• Molecular Formular: C13H23N3O3
• Molecular Mass: 269.34002
• Monoisotopic Mass: 269.17394161
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)N)C(=O)[C@@H]1OCCC1
• Canonical SMILES: N[C@@H]1C[C@H](N(C1)C(=O)[C@H]1CCCO1)C(=O)NC(C)C
• InChI: InChI=1S/C13H23N3O3/c1-8(2)15-12(17)10-6-9(14)7-16(10)13(18)11-4-3-5-19-11/h8-11H,3-7,14H2,1-2H3,(H,15,17)/t9-,10+,11-/m1/s1
• InChIKey: WNHUUTZYISMZEM-OUAUKWLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[(2R)-oxolane-2-carbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-isopropyl-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-isopropyl-1-[(2R)-tetrahydrofuran-2-ylcarbonyl]-L-prolinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2
• Log P: -1.36
• LOG S: -1.31
• Polar Surface Area: 84.66 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.424432
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.0477324
• LogD (pH = 7.4): -2.8459058
• Log P: -1.1080298
• Molar Refractivity: 70.2316 cm^3
• Polarizability: 27.89546 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3