(3S,4S)-1-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 469009
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CN(CCOC)C)c1ncccc1)C(=O)O
• Canonical SMILES: COCCN(CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1)C
• InChI: InChI=1S/C16H23N3O4/c1-18(7-8-23-2)11-15(20)19-9-12(13(10-19)16(21)22)14-5-3-4-6-17-14/h3-6,12-13H,7-11H2,1-2H3,(H,21,22)/t12-,13-/m1/s1
• InChIKey: IACVUCBKPPYITB-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[N-(2-methoxyethyl)-N-methylglycyl]-4-(2-pyridinyl)-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.649444
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.1636877
• LogD (pH = 7.4): -3.4402518
• Log P: -3.1502998
• Molar Refractivity: 84.2935 cm^3
• Polarizability: 32.94234 Å^3
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.81
• LOG S: -0.86
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 7