(3S,4R)-1-(2-aminopyridine-4-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 650551
• Molecular Formular: C18H19N3O4
• Molecular Mass: 341.36116
• Monoisotopic Mass: 341.1375561
• SMILES: N1(C(=O)c2cc(ncc2)N)C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccnc(c1)N
• InChI: InChI=1S/C18H19N3O4/c1-25-15-5-3-2-4-12(15)13-9-21(10-14(13)18(23)24)17(22)11-6-7-20-16(19)8-11/h2-8,13-14H,9-10H2,1H3,(H2,19,20)(H,23,24)/t13-,14+/m0/s1
• InChIKey: ZFEBJBQAUCPZJO-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(2-aminopyridine-4-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(2-aminopyridine-4-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-(2-aminoisonicotinoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8041284
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.7364771
• LogD (pH = 7.4): -2.2463033
• Log P: -0.29861522
• Molar Refractivity: 92.4435 cm^3
• Polarizability: 34.55044 Å^3
• Polar Surface Area: 105.75 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: 0.78
• LOG S: -2.35
• Polar Surface Area: 105.75 Å^2
• Rotatable Bonds: 4