(2S,4R)-4-amino-N-ethyl-1-{2-[4-(3-methylphenyl)piperazin-1-yl]acetyl}pyrrolidine-2-carboxamide

• ChemBase ID: 475377
• Molecular Formular: C20H31N5O2
• Molecular Mass: 373.49244
• Monoisotopic Mass: 373.24777526
• SMILES: N1(C(=O)CN2CCN(c3cc(ccc3)C)CC2)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)CN1CCN(CC1)c1cccc(c1)C)N
• InChI: InChI=1S/C20H31N5O2/c1-3-22-20(27)18-12-16(21)13-25(18)19(26)14-23-7-9-24(10-8-23)17-6-4-5-15(2)11-17/h4-6,11,16,18H,3,7-10,12-14,21H2,1-2H3,(H,22,27)/t16-,18+/m1/s1
• InChIKey: OECBAXMEXQTPJD-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-ethyl-1-{2-[4-(3-methylphenyl)piperazin-1-yl]acetyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-ethyl-1-{2-[4-(3-methylphenyl)piperazin-1-yl]acetyl}pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-ethyl-1-{[4-(3-methylphenyl)piperazin-1-yl]acetyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.548844
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5766249
• LogD (pH = 7.4): -1.5920186
• Log P: 0.17492253
• Molar Refractivity: 107.0919 cm^3
• Polarizability: 41.187782 Å^3
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.01
• LOG S: -2.79
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 5