(3S,4S)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 328644
• Molecular Formular: C15H21NO4S
• Molecular Mass: 311.39654
• Monoisotopic Mass: 311.11912916
• SMILES: N1(C(=O)c2sc(cc2)COC)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc(s1)COC
• InChI: InChI=1S/C15H21NO4S/c1-3-4-10-7-16(8-12(10)15(18)19)14(17)13-6-5-11(21-13)9-20-2/h5-6,10,12H,3-4,7-9H2,1-2H3,(H,18,19)/t10-,12-/m1/s1
• InChIKey: HHCRBZBNCZAYAK-ZYHUDNBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-4-propyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.355824
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0584102
• LogD (pH = 7.4): -0.6907626
• Log P: 2.2308953
• Molar Refractivity: 80.4714 cm^3
• Polarizability: 30.80777 Å^3
• Polar Surface Area: 66.84 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: 1.65
• LOG S: -2.88
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6