(3S,4R)-1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 463034
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: N1(C(=O)c2cnc(nc2)NCC)C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)OC
• InChI: InChI=1S/C19H22N4O4/c1-3-20-19-21-8-13(9-22-19)17(24)23-10-15(16(11-23)18(25)26)12-5-4-6-14(7-12)27-2/h4-9,15-16H,3,10-11H2,1-2H3,(H,25,26)(H,20,21,22)/t15-,16+/m0/s1
• InChIKey: QSFLDBOFUXDWRP-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.541093
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.9852646
• LogD (pH = 7.4): -2.3858342
• Log P: 0.98165494
• Molar Refractivity: 101.1392 cm^3
• Polarizability: 37.359413 Å^3
• Polar Surface Area: 104.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.37
• LOG S: -2.22
• Polar Surface Area: 104.65 Å^2
• Rotatable Bonds: 6