(3S,4S)-1-[6-(methoxymethyl)pyrimidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 736343
• Molecular Formular: C14H21N3O3
• Molecular Mass: 279.33484
• Monoisotopic Mass: 279.15829155
• SMILES: N1(c2cc(ncn2)COC)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)c1ncnc(c1)COC
• InChI: InChI=1S/C14H21N3O3/c1-3-4-10-6-17(7-12(10)14(18)19)13-5-11(8-20-2)15-9-16-13/h5,9-10,12H,3-4,6-8H2,1-2H3,(H,18,19)/t10-,12-/m1/s1
• InChIKey: HHESYAOLXKMFSH-ZYHUDNBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[6-(methoxymethyl)pyrimidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[6-(methoxymethyl)pyrimidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[6-(methoxymethyl)-4-pyrimidinyl]-4-propyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5560582
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.029478103
• LogD (pH = 7.4): -1.5161095
• Log P: 1.0478702
• Molar Refractivity: 75.8098 cm^3
• Polarizability: 28.604794 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.84
• LOG S: -1.56
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 6