(2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-{[(2E)-2-methylbut-2-en-1-yl]amino}pyrrolidine-2-carboxamide

• ChemBase ID: 514384
• Molecular Formular: C20H30ClN3O2
• Molecular Mass: 379.9241
• Monoisotopic Mass: 379.2026549
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NC/C(=C/C)/C)Cc1cc(Cl)ccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NC/C(=C/C)/C
• InChI: InChI=1S/C20H30ClN3O2/c1-4-15(2)12-23-18-11-19(20(25)22-8-9-26-3)24(14-18)13-16-6-5-7-17(21)10-16/h4-7,10,18-19,23H,8-9,11-14H2,1-3H3,(H,22,25)/b15-4+/t18-,19+/m1/s1
• InChIKey: FSQVNRFGBKZMRD-PVLFMVMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-{[(2E)-2-methylbut-2-en-1-yl]amino}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-{[(2E)-2-methylbut-2-en-1-yl]amino}pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(3-chlorobenzyl)-N-(2-methoxyethyl)-4-{[(2E)-2-methyl-2-buten-1-yl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.973459
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.64587486
• LogD (pH = 7.4): 0.54544526
• Log P: 2.5234294
• Molar Refractivity: 107.407 cm^3
• Polarizability: 41.951775 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.52
• LOG S: -2.72
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8