(2S,4R)-4-(dimethylamino)-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 323046
• Molecular Formular: C12H22N2O2
• Molecular Mass: 226.31528
• Monoisotopic Mass: 226.16812795
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)C/C(=C/C)/C
• Canonical SMILES: C/C=C(/CN1C[C@@H](C[C@H]1C(=O)O)N(C)C)\C
• InChI: InChI=1S/C12H22N2O2/c1-5-9(2)7-14-8-10(13(3)4)6-11(14)12(15)16/h5,10-11H,6-8H2,1-4H3,(H,15,16)/b9-5+/t10-,11+/m1/s1
• InChIKey: TYQSGQNGKOXYES-DTGHLQKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(dimethylamino)-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-4-(dimethylamino)-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4R)-4-(dimethylamino)-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.0314424
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9918451
• LogD (pH = 7.4): -1.5330323
• Log P: -1.5267417
• Molar Refractivity: 65.5219 cm^3
• Polarizability: 25.424177 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.79
• LOG S: -4.45
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4