5-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxylic acid

• ChemBase ID: 455206
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)O)C(=O)N1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1cn(cc(c1=O)C(=O)O)C(C)C
• InChI: InChI=1S/C17H23N3O4/c1-9(2)19-6-12(15(21)13(7-19)17(23)24)16(22)20-5-11(10-3-4-10)14(18)8-20/h6-7,9-11,14H,3-5,8,18H2,1-2H3,(H,23,24)/t11-,14+/m1/s1
• InChIKey: ZNRXWUOEARXXGR-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 5-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-1-isopropyl-4-oxopyridine-3-carboxylic acid
• Synonyms: 5-{[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]carbonyl}-1-isopropyl-4-oxo-1,4-dihydropyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7143803
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.124782
• LogD (pH = 7.4): -2.1252413
• Log P: -2.1209652
• Molar Refractivity: 88.1229 cm^3
• Polarizability: 33.884193 Å^3
• Polar Surface Area: 103.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.73
• LOG S: -2.32
• Polar Surface Area: 105.63 Å^2
• Rotatable Bonds: 4