2-{2-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase ID: 575970
• Molecular Formular: C17H20N4O4
• Molecular Mass: 344.3651
• Monoisotopic Mass: 344.14845514
• SMILES: N1(c2nc(c3cc(C(=O)O)ccn3)ccn2)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)c1nccc(n1)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C17H20N4O4/c1-10(2)25-15-9-21(8-14(15)22)17-19-6-4-12(20-17)13-7-11(16(23)24)3-5-18-13/h3-7,10,14-15,22H,8-9H2,1-2H3,(H,23,24)/t14-,15-/m0/s1
• InChIKey: ZZPIVQQVBPBBGN-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-{2-[(3S,4S)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• Synonyms: 2-{2-[(3S*,4S*)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]pyrimidin-4-yl}isonicotinic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 1.03
• LOG S: -2.59
• Polar Surface Area: 108.67 Å^2
• Rotatable Bonds: 5
• H Acceptors: 7

JChem

• LogD (pH = 5.5): -0.2280606
• LogD (pH = 7.4): -1.6675446
• Log P: 1.4099072
• Molar Refractivity: 90.463 cm^3
• Polarizability: 35.56553 Å^3
• Polar Surface Area: 108.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.6409483
• H Acceptors: 8
• H Donor: 2