(3S,4R)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 515064
• Molecular Formular: C18H21N3O4S
• Molecular Mass: 375.44204
• Monoisotopic Mass: 375.12527717
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1nc(sc1)N)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCc1csc(n1)N
• InChI: InChI=1S/C18H21N3O4S/c1-25-13-4-2-3-11(7-13)14-8-21(9-15(14)17(23)24)16(22)6-5-12-10-26-18(19)20-12/h2-4,7,10,14-15H,5-6,8-9H2,1H3,(H2,19,20)(H,23,24)/t14-,15+/m0/s1
• InChIKey: NJFLOMAOGJAULU-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8412416
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.04965182
• LogD (pH = 7.4): -1.6564413
• Log P: 0.19020742
• Molar Refractivity: 97.1972 cm^3
• Polarizability: 37.15394 Å^3
• Polar Surface Area: 105.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.52
• LOG S: -3.23
• Polar Surface Area: 105.75 Å^2
• Rotatable Bonds: 6