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

• ChemBase ID: 748749
• Molecular Formular: C17H19N3O4S
• Molecular Mass: 361.41546
• Monoisotopic Mass: 361.1096271
• SMILES: c1(nc(sc1)NC)C(=O)N1C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: CNc1scc(n1)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1OC)C(=O)O
• InChI: InChI=1S/C17H19N3O4S/c1-18-17-19-13(9-25-17)15(21)20-7-11(12(8-20)16(22)23)10-5-3-4-6-14(10)24-2/h3-6,9,11-12H,7-8H2,1-2H3,(H,18,19)(H,22,23)/t11-,12+/m0/s1
• InChIKey: SVRQCUCDGVHCBV-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1163135
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.19978859
• LogD (pH = 7.4): -1.4904652
• Log P: 1.5984645
• Molar Refractivity: 94.09 cm^3
• Polarizability: 35.134735 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.2
• LOG S: -3.32
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 5