(3S,4R)-1-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 514336
• Molecular Formular: C14H17N5O2S
• Molecular Mass: 319.38208
• Monoisotopic Mass: 319.11029581
• SMILES: n1c(N2C[C@H]([C@@H](C2)c2cnccc2)C(=O)O)snc1N(C)C
• Canonical SMILES: CN(c1nsc(n1)N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1)C
• InChI: InChI=1S/C14H17N5O2S/c1-18(2)13-16-14(22-17-13)19-7-10(11(8-19)12(20)21)9-4-3-5-15-6-9/h3-6,10-11H,7-8H2,1-2H3,(H,20,21)/t10-,11+/m0/s1
• InChIKey: WQUGDEVOBOWSDC-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.217842
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.6704748
• LogD (pH = 7.4): -0.98111355
• Log P: 0.9753687
• Molar Refractivity: 85.3928 cm^3
• Polarizability: 30.96142 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.31
• LOG S: 0.43
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 4