N-[(3S,4R)-1-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 401660
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C21H25N3O4/c1-12-9-13(2)22-20(26)19(12)21(27)24-10-17(18(11-24)23-14(3)25)15-5-7-16(28-4)8-6-15/h5-9,17-18H,10-11H2,1-4H3,(H,22,26)(H,23,25)/t17-,18+/m0/s1
• InChIKey: SMWSZRYDAWFZJL-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.033925
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.11546791
• LogD (pH = 7.4): 0.115380034
• Log P: 0.11546942
• Molar Refractivity: 106.7711 cm^3
• Polarizability: 40.33061 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.7
• LOG S: -2.59
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 4