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

• ChemBase ID: 353072
• Molecular Formular: C15H18N4O2S
• Molecular Mass: 318.39402
• Monoisotopic Mass: 318.11504684
• SMILES: c1(N2C[C@H]([C@@H](C2)c2ccncc2)C(=O)O)sc(nn1)CCC
• Canonical SMILES: CCCc1nnc(s1)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C15H18N4O2S/c1-2-3-13-17-18-15(22-13)19-8-11(12(9-19)14(20)21)10-4-6-16-7-5-10/h4-7,11-12H,2-3,8-9H2,1H3,(H,20,21)/t11-,12+/m0/s1
• InChIKey: GPYVLNKWPUICLX-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9825032
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.47867164
• LogD (pH = 7.4): -1.1352975
• Log P: 0.77440494
• Molar Refractivity: 84.9963 cm^3
• Polarizability: 31.570723 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.97
• LOG S: -0.66
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 5