(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 701119
• Molecular Formular: C17H17N3O5S
• Molecular Mass: 375.39898
• Monoisotopic Mass: 375.08889166
• SMILES: c1(nc(sc1)NC)C(=O)N1C[C@H]([C@@H](C1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: CNc1scc(n1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H17N3O5S/c1-18-17-19-12(7-26-17)15(21)20-5-10(11(6-20)16(22)23)9-2-3-13-14(4-9)25-8-24-13/h2-4,7,10-11H,5-6,8H2,1H3,(H,18,19)(H,22,23)/t10-,11+/m0/s1
• InChIKey: OJRADFGXLWNIGY-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8613977
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.26437646
• LogD (pH = 7.4): -1.8541497
• Log P: 1.3793691
• Molar Refractivity: 93.3937 cm^3
• Polarizability: 35.154785 Å^3
• Polar Surface Area: 100.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.15
• LOG S: -3.38
• Polar Surface Area: 100.99 Å^2
• Rotatable Bonds: 4