2-(3-{[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]sulfonyl}-4-methoxyphenyl)acetic acid

• ChemBase ID: 356188
• Molecular Formular: C16H24N2O5S
• Molecular Mass: 356.43716
• Monoisotopic Mass: 356.14059288
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)CCC)N)c1c(ccc(c1)CC(=O)O)OC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)S(=O)(=O)c1cc(ccc1OC)CC(=O)O
• InChI: InChI=1S/C16H24N2O5S/c1-3-4-12-9-18(10-13(12)17)24(21,22)15-7-11(8-16(19)20)5-6-14(15)23-2/h5-7,12-13H,3-4,8-10,17H2,1-2H3,(H,19,20)/t12-,13-/m0/s1
• InChIKey: RVTNVQNMNPNKBC-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]sulfonyl}-4-methoxyphenyl)acetic acid
• IUPAC Traditional name: {3-[(3R,4S)-3-amino-4-propylpyrrolidin-1-ylsulfonyl]-4-methoxyphenyl}acetic acid
• Synonyms: (3-{[(3R*,4S*)-3-amino-4-propylpyrrolidin-1-yl]sulfonyl}-4-methoxyphenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0639193
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2375339
• LogD (pH = 7.4): -1.2403669
• Log P: -1.2367476
• Molar Refractivity: 89.9149 cm^3
• Polarizability: 36.063866 Å^3
• Polar Surface Area: 109.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.54
• LOG S: -5.18
• Polar Surface Area: 109.93 Å^2
• Rotatable Bonds: 6