(3S,4R)-4-(2-methylphenyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 574114
• Molecular Formular: C16H18N2O2S
• Molecular Mass: 302.39132
• Monoisotopic Mass: 302.10889883
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)Cc1nccs1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)Cc1nccs1
• InChI: InChI=1S/C16H18N2O2S/c1-11-4-2-3-5-12(11)13-8-18(9-14(13)16(19)20)10-15-17-6-7-21-15/h2-7,13-14H,8-10H2,1H3,(H,19,20)/t13-,14+/m0/s1
• InChIKey: HIQKDUCFSIJLDQ-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2-methylphenyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2-methylphenyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(2-methylphenyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6315527
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.28012627
• LogD (pH = 7.4): -0.3022553
• Log P: -0.27757728
• Molar Refractivity: 82.3708 cm^3
• Polarizability: 31.82673 Å^3
• Polar Surface Area: 53.43 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: 3.27
• LOG S: -6.27
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4