(3S,4S)-1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 709814
• Molecular Formular: C16H25N3O3S
• Molecular Mass: 339.453
• Monoisotopic Mass: 339.16166268
• SMILES: c1(ncc(s1)CN1C[C@@H](C(=O)O)[C@@H](C1)CCC)N1CCOCC1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C16H25N3O3S/c1-2-3-12-9-18(11-14(12)15(20)21)10-13-8-17-16(23-13)19-4-6-22-7-5-19/h8,12,14H,2-7,9-11H2,1H3,(H,20,21)/t12-,14-/m1/s1
• InChIKey: GOOJGVJHCYONRT-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-4-propyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5356398
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.41471228
• LogD (pH = 7.4): -0.41610166
• Log P: -0.41219226
• Molar Refractivity: 89.8701 cm^3
• Polarizability: 34.510155 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.5
• LOG S: -4.17
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6