(3S,4R)-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 697555
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: c1(ncc(s1)CN1C[C@H]([C@H](c2c(OC)cccc2)C1)C(=O)O)N(C)C
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C18H23N3O3S/c1-20(2)18-19-8-12(25-18)9-21-10-14(15(11-21)17(22)23)13-6-4-5-7-16(13)24-3/h4-8,14-15H,9-11H2,1-3H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: PZUBLJFEJVNBEK-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4067285
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.10815256
• LogD (pH = 7.4): -0.11303826
• Log P: -0.10638065
• Molar Refractivity: 98.1518 cm^3
• Polarizability: 37.41558 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.3
• LOG S: -5.02
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6