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

• ChemBase ID: 665786
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: [C@@H]1([C@H](c2cc(OC)ccc2)CN(C1)Cc1cnc(nc1)SCC)C(=O)O
• Canonical SMILES: CCSc1ncc(cn1)CN1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)OC
• InChI: InChI=1S/C19H23N3O3S/c1-3-26-19-20-8-13(9-21-19)10-22-11-16(17(12-22)18(23)24)14-5-4-6-15(7-14)25-2/h4-9,16-17H,3,10-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: FMSIEHKNFGYBFK-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.754063
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.052667815
• LogD (pH = 7.4): -0.09498976
• Log P: -0.053492315
• Molar Refractivity: 103.4244 cm^3
• Polarizability: 39.770008 Å^3
• Polar Surface Area: 75.55 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: 2.3
• LOG S: -5.96
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 7