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

• ChemBase ID: 847794
• Molecular Formular: C13H21N3O2S
• Molecular Mass: 283.38974
• Monoisotopic Mass: 283.13544793
• SMILES: c1(N2C[C@@H](C(=O)O)[C@@H](C2)CCC)sc(nn1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)c1nnc(s1)CCC
• InChI: InChI=1S/C13H21N3O2S/c1-3-5-9-7-16(8-10(9)12(17)18)13-15-14-11(19-13)6-4-2/h9-10H,3-8H2,1-2H3,(H,17,18)/t9-,10-/m1/s1
• InChIKey: FLYQOGWUOYPTMY-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.370627
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6878879
• LogD (pH = 7.4): -0.06367214
• Log P: 2.8473146
• Molar Refractivity: 76.2602 cm^3
• Polarizability: 28.402485 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.12
• LOG S: -2.68
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 6