N-[(3S,4R)-1-{2-[(dimethylcarbamoyl)amino]acetyl}-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 850805
• Molecular Formular: C18H26N4O4
• Molecular Mass: 362.42344
• Monoisotopic Mass: 362.19540533
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC)C(=O)CNC(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)CNC(=O)N(C)C
• InChI: InChI=1S/C18H26N4O4/c1-12(23)20-16-11-22(17(24)9-19-18(25)21(2)3)10-15(16)13-5-7-14(26-4)8-6-13/h5-8,15-16H,9-11H2,1-4H3,(H,19,25)(H,20,23)/t15-,16+/m0/s1
• InChIKey: JIEXGOWZXRLVPR-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-{2-[(dimethylcarbamoyl)amino]acetyl}-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-{2-[(dimethylcarbamoyl)amino]acetyl}-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-{N-[(dimethylamino)carbonyl]glycyl}-4-(4-methoxyphenyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.663558
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1488919
• LogD (pH = 7.4): -1.1488919
• Log P: -1.1488919
• Molar Refractivity: 96.4677 cm^3
• Polarizability: 37.18731 Å^3
• Polar Surface Area: 90.98 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: 0.45
• LOG S: -2.23
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5