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

• ChemBase ID: 582779
• Molecular Formular: C19H22N2O4S
• Molecular Mass: 374.45398
• Monoisotopic Mass: 374.13002819
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2c(OC)cccc2)C(=O)O)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1OC)C(=O)O
• InChI: InChI=1S/C19H22N2O4S/c1-3-6-17-20-15(11-26-17)18(22)21-9-13(14(10-21)19(23)24)12-7-4-5-8-16(12)25-2/h4-5,7-8,11,13-14H,3,6,9-10H2,1-2H3,(H,23,24)/t13-,14+/m0/s1
• InChIKey: UGBIVSZZYOPRBW-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1183276
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3132092
• LogD (pH = 7.4): -0.3778085
• Log P: 2.7096055
• Molar Refractivity: 98.0915 cm^3
• Polarizability: 37.56153 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