(2S,4R)-4-(dimethylamino)-1-[(2-hydroxy-6-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 441796
• Molecular Formular: C15H22N2O4
• Molecular Mass: 294.34618
• Monoisotopic Mass: 294.15795719
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1c(O)cccc1OC
• Canonical SMILES: COc1cccc(c1CN1C[C@@H](C[C@H]1C(=O)O)N(C)C)O
• InChI: InChI=1S/C15H22N2O4/c1-16(2)10-7-12(15(19)20)17(8-10)9-11-13(18)5-4-6-14(11)21-3/h4-6,10,12,18H,7-9H2,1-3H3,(H,19,20)/t10-,12+/m1/s1
• InChIKey: FUYPEWMNBAYUPZ-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(dimethylamino)-1-[(2-hydroxy-6-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-4-(dimethylamino)-1-[(2-hydroxy-6-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4R)-4-(dimethylamino)-1-(2-hydroxy-6-methoxybenzyl)pyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.343135
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0306249
• LogD (pH = 7.4): -1.6702589
• Log P: -1.6584837
• Molar Refractivity: 79.4604 cm^3
• Polarizability: 31.033092 Å^3
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.15
• LOG S: -3.82
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 5