4-[(3R,4S)-3-(1-methyl-2-oxo-1,2-dihydropyridine-3-amido)-4-(propan-2-yl)pyrrolidin-1-yl]butanoic acid

• ChemBase ID: 432291
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N[C@@H]1[C@H](CN(C1)CCCC(=O)O)C(C)C
• Canonical SMILES: OC(=O)CCCN1C[C@@H]([C@H](C1)C(C)C)NC(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C18H27N3O4/c1-12(2)14-10-21(9-5-7-16(22)23)11-15(14)19-17(24)13-6-4-8-20(3)18(13)25/h4,6,8,12,14-15H,5,7,9-11H2,1-3H3,(H,19,24)(H,22,23)/t14-,15+/m1/s1
• InChIKey: LVWPYKCTIYOBTL-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3R,4S)-3-(1-methyl-2-oxo-1,2-dihydropyridine-3-amido)-4-(propan-2-yl)pyrrolidin-1-yl]butanoic acid
• IUPAC Traditional name: 4-[(3S,4R)-3-isopropyl-4-(1-methyl-2-oxopyridine-3-amido)pyrrolidin-1-yl]butanoic acid
• Synonyms: 4-((3S*,4R*)-3-isopropyl-4-{[(1-methyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]amino}-1-pyrrolidinyl)butanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1705194
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3198586
• LogD (pH = 7.4): -2.3063765
• Log P: -2.3050196
• Molar Refractivity: 95.4259 cm^3
• Polarizability: 36.43377 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.19
• LOG S: -3.22
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 7