(2S,4S)-4-amino-1-[3-methyl-4-(morpholin-4-yl)benzoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 343526
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: N1(C(=O)c2cc(c(N3CCOCC3)cc2)C)[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)c1ccc(c(c1)C)N1CCOCC1
• InChI: InChI=1S/C20H30N4O3/c1-13(2)22-19(25)18-11-16(21)12-24(18)20(26)15-4-5-17(14(3)10-15)23-6-8-27-9-7-23/h4-5,10,13,16,18H,6-9,11-12,21H2,1-3H3,(H,22,25)/t16-,18-/m0/s1
• InChIKey: WMLRJWFHNMNOMY-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[3-methyl-4-(morpholin-4-yl)benzoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-isopropyl-1-[3-methyl-4-(morpholin-4-yl)benzoyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-isopropyl-1-(3-methyl-4-morpholin-4-ylbenzoyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.199664
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2341657
• LogD (pH = 7.4): -1.0321009
• Log P: 0.7054771
• Molar Refractivity: 105.7067 cm^3
• Polarizability: 40.145676 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: -0.96
• LOG S: -2.42