(3S,4S)-4-cyclopropyl-1-(1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 862136
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)C(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C17H22N2O4/c1-9-6-10(2)18(3)15(20)14(9)16(21)19-7-12(11-4-5-11)13(8-19)17(22)23/h6,11-13H,4-5,7-8H2,1-3H3,(H,22,23)/t12-,13+/m0/s1
• InChIKey: JANZSLIDNQMZJR-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-(1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-[(1,4,6-trimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.227268
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.962018
• LogD (pH = 7.4): -2.6838193
• Log P: 0.3309087
• Molar Refractivity: 86.1789 cm^3
• Polarizability: 32.3547 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.51
• LOG S: -1.96
• Polar Surface Area: 79.61 Å^2
• Rotatable Bonds: 3