6-[(3S,4R)-3-carboxy-4-(pyridin-4-yl)pyrrolidin-1-yl]pyridine-3-carboxylic acid

• ChemBase ID: 648100
• Molecular Formular: C16H15N3O4
• Molecular Mass: 313.308
• Monoisotopic Mass: 313.10625598
• SMILES: [C@@H]1([C@@H](CN(C1)c1ncc(C(=O)O)cc1)c1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccncc1)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C16H15N3O4/c20-15(21)11-1-2-14(18-7-11)19-8-12(13(9-19)16(22)23)10-3-5-17-6-4-10/h1-7,12-13H,8-9H2,(H,20,21)(H,22,23)/t12-,13+/m0/s1
• InChIKey: CDOVMJAMJDHODT-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3S,4R)-3-carboxy-4-(pyridin-4-yl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-[(3S,4R)-3-carboxy-4-(pyridin-4-yl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
• Synonyms: 6-[(3S*,4R*)-3-carboxy-4-pyridin-4-ylpyrrolidin-1-yl]nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.9625143
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.165456
• LogD (pH = 7.4): -4.6581864
• Log P: -1.5519642
• Molar Refractivity: 81.936 cm^3
• Polarizability: 30.656563 Å^3
• Polar Surface Area: 103.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.42
• LOG S: -0.15
• Polar Surface Area: 103.62 Å^2
• Rotatable Bonds: 4