(2S,4R)-4-(3-chlorobenzamido)-N-[3-(1H-imidazol-1-yl)propyl]pyrrolidine-2-carboxamide

• ChemBase ID: 546285
• Molecular Formular: C18H22ClN5O2
• Molecular Mass: 375.85258
• Monoisotopic Mass: 375.14620265
• SMILES: C(=O)(N[C@@H]1C[C@H](NC1)C(=O)NCCCn1cncc1)c1cc(Cl)ccc1
• Canonical SMILES: O=C([C@H]1NC[C@@H](C1)NC(=O)c1cccc(c1)Cl)NCCCn1cncc1
• InChI: InChI=1S/C18H22ClN5O2/c19-14-4-1-3-13(9-14)17(25)23-15-10-16(22-11-15)18(26)21-5-2-7-24-8-6-20-12-24/h1,3-4,6,8-9,12,15-16,22H,2,5,7,10-11H2,(H,21,26)(H,23,25)/t15-,16+/m1/s1
• InChIKey: WPMGOBRBABVIIF-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(3-chlorobenzamido)-N-[3-(1H-imidazol-1-yl)propyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(3-chlorobenzamido)-N-[3-(imidazol-1-yl)propyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-[(3-chlorobenzoyl)amino]-N-[3-(1H-imidazol-1-yl)propyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.24347
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.2530518
• LogD (pH = 7.4): -1.3040679
• Log P: 0.308965
• Molar Refractivity: 99.4836 cm^3
• Polarizability: 38.216328 Å^3
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.08
• LOG S: -2.86
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 7