methyl (2S)-1-(2-{1-[2-(1H-imidazol-1-yl)ethyl]-2,5-dioxo-3-phenylpyrrolidin-3-yl}acetyl)pyrrolidine-2-carboxylate

• ChemBase ID: 695021
• Molecular Formular: C23H26N4O5
• Molecular Mass: 438.47634
• Monoisotopic Mass: 438.19031995
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1[C@H](C(=O)OC)CCC1)c1ccccc1)CCn1cncc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)CC1(CC(=O)N(C1=O)CCn1cncc1)c1ccccc1
• InChI: InChI=1S/C23H26N4O5/c1-32-21(30)18-8-5-10-26(18)19(28)14-23(17-6-3-2-4-7-17)15-20(29)27(22(23)31)13-12-25-11-9-24-16-25/h2-4,6-7,9,11,16,18H,5,8,10,12-15H2,1H3/t18-,23?/m0/s1
• InChIKey: DEXWEYMJOVMSQT-XNUZUHMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-(2-{1-[2-(1H-imidazol-1-yl)ethyl]-2,5-dioxo-3-phenylpyrrolidin-3-yl}acetyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-(2-{1-[2-(imidazol-1-yl)ethyl]-2,5-dioxo-3-phenylpyrrolidin-3-yl}acetyl)pyrrolidine-2-carboxylate
• Synonyms: methyl 1-({1-[2-(1H-imidazol-1-yl)ethyl]-2,5-dioxo-3-phenyl-3-pyrrolidinyl}acetyl)-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.594294
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.15539764
• LogD (pH = 7.4): 0.3089416
• Log P: 0.37630352
• Molar Refractivity: 114.3111 cm^3
• Polarizability: 44.381508 Å^3
• Polar Surface Area: 101.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.17
• LOG S: -3.96
• Polar Surface Area: 101.81 Å^2
• Rotatable Bonds: 7