(2S,4S)-4-amino-N,N-diethyl-1-[4-methyl-3-(1H-pyrrol-1-yl)benzoyl]pyrrolidine-2-carboxamide

• ChemBase ID: 431480
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)c1cc(n2cccc2)c(cc1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc(c(c1)n1cccc1)C)N)CC
• InChI: InChI=1S/C21H28N4O2/c1-4-23(5-2)21(27)19-13-17(22)14-25(19)20(26)16-9-8-15(3)18(12-16)24-10-6-7-11-24/h6-12,17,19H,4-5,13-14,22H2,1-3H3/t17-,19-/m0/s1
• InChIKey: CUFJALGTRJAUNQ-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N,N-diethyl-1-[4-methyl-3-(1H-pyrrol-1-yl)benzoyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N,N-diethyl-1-[4-methyl-3-(pyrrol-1-yl)benzoyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N,N-diethyl-1-[4-methyl-3-(1H-pyrrol-1-yl)benzoyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.393974
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9982788
• LogD (pH = 7.4): 0.20378727
• Log P: 1.9413613
• Molar Refractivity: 117.1825 cm^3
• Polarizability: 41.48539 Å^3
• Polar Surface Area: 71.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.94
• LOG S: -2.69
• Polar Surface Area: 71.57 Å^2
• Rotatable Bonds: 5