(3S,4R)-4-(3-methoxyphenyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 448142
• Molecular Formular: C19H22N2O4S
• Molecular Mass: 374.45398
• Monoisotopic Mass: 374.13002819
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2cc(OC)ccc2)C(=O)O)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)OC
• InChI: InChI=1S/C19H22N2O4S/c1-3-5-17-20-16(11-26-17)18(22)21-9-14(15(10-21)19(23)24)12-6-4-7-13(8-12)25-2/h4,6-8,11,14-15H,3,5,9-10H2,1-2H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: JQNQIHOREAVHTP-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(3-methoxyphenyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(3-methoxyphenyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(3-methoxyphenyl)-1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1172976
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3122271
• LogD (pH = 7.4): -0.3784659
• Log P: 2.7096055
• Molar Refractivity: 98.0915 cm^3
• Polarizability: 37.561382 Å^3
• Polar Surface Area: 79.73 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: 1.79
• LOG S: -3.46
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 6