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

• ChemBase ID: 644871
• Molecular Formular: C15H18N4O2S
• Molecular Mass: 318.39402
• Monoisotopic Mass: 318.11504684
• SMILES: c1(sc(nn1)C(C)C)N1C[C@H]([C@@H](C1)c1ncccc1)C(=O)O
• Canonical SMILES: CC(c1nnc(s1)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1)C
• InChI: InChI=1S/C15H18N4O2S/c1-9(2)13-17-18-15(22-13)19-7-10(11(8-19)14(20)21)12-5-3-4-6-16-12/h3-6,9-11H,7-8H2,1-2H3,(H,20,21)/t10-,11-/m1/s1
• InChIKey: ZZVIXNCLHLMMCH-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9637198
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8145975
• LogD (pH = 7.4): -0.8621216
• Log P: 1.4387326
• Molar Refractivity: 84.4949 cm^3
• Polarizability: 31.57161 Å^3
• Polar Surface Area: 79.21 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: 0.78
• LOG S: -0.49
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 4