(3S,4S)-4-propyl-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 529989
• Molecular Formular: C15H19NO5S
• Molecular Mass: 325.38006
• Monoisotopic Mass: 325.09839371
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C15H19NO5S/c1-2-3-9-6-16(7-10(9)15(18)19)14(17)13-12-11(8-22-13)20-4-5-21-12/h8-10H,2-7H2,1H3,(H,18,19)/t9-,10-/m1/s1
• InChIKey: QFAAJQDLIZAUBS-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-propyl-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-propyl-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-4-propylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1763186
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.39468855
• LogD (pH = 7.4): -1.3136177
• Log P: 1.7358117
• Molar Refractivity: 80.0776 cm^3
• Polarizability: 30.804075 Å^3
• Polar Surface Area: 76.07 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: 2.58
• LOG S: -3.78
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4