(2S,4R)-4-amino-1-{[1-(2-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methyl}-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 631760
• Molecular Formular: C20H27ClN4O
• Molecular Mass: 374.90758
• Monoisotopic Mass: 374.18733918
• SMILES: n1(c(cc(c1C)CN1[C@H](C(=O)NCC)C[C@H](C1)N)C)c1c(Cl)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cc(n(c1C)c1ccccc1Cl)C)N
• InChI: InChI=1S/C20H27ClN4O/c1-4-23-20(26)19-10-16(22)12-24(19)11-15-9-13(2)25(14(15)3)18-8-6-5-7-17(18)21/h5-9,16,19H,4,10-12,22H2,1-3H3,(H,23,26)/t16-,19+/m1/s1
• InChIKey: ZUKQHVDBUYFYRN-APWZRJJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-{[1-(2-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methyl}-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-{[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl}-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-{[1-(2-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methyl}-N-ethylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.091946
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.841301
• LogD (pH = 7.4): 0.53946286
• Log P: 2.4940276
• Molar Refractivity: 117.2711 cm^3
• Polarizability: 41.971054 Å^3
• Polar Surface Area: 63.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.73
• LOG S: -5.12
• Polar Surface Area: 63.29 Å^2
• Rotatable Bonds: 5