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

• ChemBase ID: 423035
• Molecular Formular: C14H17N5O2S
• Molecular Mass: 319.38208
• Monoisotopic Mass: 319.11029581
• SMILES: n1c(N2C[C@H]([C@@H](C2)c2ncccc2)C(=O)O)snc1N(C)C
• Canonical SMILES: CN(c1nsc(n1)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1)C
• InChI: InChI=1S/C14H17N5O2S/c1-18(2)13-16-14(22-17-13)19-7-9(10(8-19)12(20)21)11-5-3-4-6-15-11/h3-6,9-10H,7-8H2,1-2H3,(H,20,21)/t9-,10-/m1/s1
• InChIKey: PFIVBLCNHJQEMK-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0753555
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.8334002
• LogD (pH = 7.4): -0.8422634
• Log P: 1.3455836
• Molar Refractivity: 84.9179 cm^3
• Polarizability: 30.961992 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