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

• ChemBase ID: 569155
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: N1(C(=O)c2c(N3CCOCC3)cccc2)[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C19H28N4O3/c1-13(2)21-18(24)17-11-14(20)12-23(17)19(25)15-5-3-4-6-16(15)22-7-9-26-10-8-22/h3-6,13-14,17H,7-12,20H2,1-2H3,(H,21,24)/t14-,17+/m1/s1
• InChIKey: LFVBJVDJSXJOGT-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[2-(morpholin-4-yl)benzoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-isopropyl-1-[2-(morpholin-4-yl)benzoyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-isopropyl-1-(2-morpholin-4-ylbenzoyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.32548
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7475853
• LogD (pH = 7.4): -1.5455221
• Log P: 0.19205573
• Molar Refractivity: 100.6655 cm^3
• Polarizability: 38.385963 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.91
• LOG S: -1.51
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 4