(3S,4R)-1-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 485755
• Molecular Formular: C18H26N2O5
• Molecular Mass: 350.40944
• Monoisotopic Mass: 350.18417194
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CN(CCOC)C)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COCCN(CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)OC)C
• InChI: InChI=1S/C18H26N2O5/c1-19(7-8-24-2)12-17(21)20-10-15(16(11-20)18(22)23)13-5-4-6-14(9-13)25-3/h4-6,9,15-16H,7-8,10-12H2,1-3H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: JBCVZJUIZMQMHC-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[N-(2-methoxyethyl)-N-methylglycyl]-4-(3-methoxyphenyl)-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9081001
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2572474
• LogD (pH = 7.4): -2.5697286
• Log P: -2.2660913
• Molar Refractivity: 93.3885 cm^3
• Polarizability: 36.350533 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.6
• LOG S: -2.27
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 8