(3S,4R)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 326167
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: [C@@H]1([C@H](c2cc(OC)ccc2)CN(C1)Cc1cnc(nc1)COC)C(=O)O
• Canonical SMILES: COCc1ncc(cn1)CN1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)OC
• InChI: InChI=1S/C19H23N3O4/c1-25-12-18-20-7-13(8-21-18)9-22-10-16(17(11-22)19(23)24)14-4-3-5-15(6-14)26-2/h3-8,16-17H,9-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: LZDXWQJBYFIWHX-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.795802
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.5455402
• LogD (pH = 7.4): -1.5664092
• Log P: -1.5456854
• Molar Refractivity: 96.9995 cm^3
• Polarizability: 37.39678 Å^3
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.55
• LOG S: -4.35
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 7