(3S,4R)-1-(6-aminopyridine-3-carbonyl)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 853430
• Molecular Formular: C19H21N3O5
• Molecular Mass: 371.38714
• Monoisotopic Mass: 371.14812079
• SMILES: N1(C(=O)c2cnc(cc2)N)C[C@H]([C@@H](C1)c1c(c(OC)ccc1)OC)C(=O)O
• Canonical SMILES: COc1cccc(c1OC)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc(nc1)N
• InChI: InChI=1S/C19H21N3O5/c1-26-15-5-3-4-12(17(15)27-2)13-9-22(10-14(13)19(24)25)18(23)11-6-7-16(20)21-8-11/h3-8,13-14H,9-10H2,1-2H3,(H2,20,21)(H,24,25)/t13-,14+/m0/s1
• InChIKey: IYUSKLUQNSNXFD-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(6-aminopyridine-3-carbonyl)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(6-aminopyridine-3-carbonyl)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(6-aminopyridin-3-yl)carbonyl]-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6326425
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.0119214
• LogD (pH = 7.4): -2.4346282
• Log P: -0.6301296
• Molar Refractivity: 98.9067 cm^3
• Polarizability: 37.095196 Å^3
• Polar Surface Area: 114.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.91
• LOG S: -2.69
• Polar Surface Area: 114.98 Å^2
• Rotatable Bonds: 5