3-({1-[2-(thiophen-2-yl)acetyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase ID: 856264
• Molecular Formular: C18H19NO3S
• Molecular Mass: 329.41336
• Monoisotopic Mass: 329.10856447
• SMILES: N1(C(=O)Cc2sccc2)CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)O)Cc1cccs1
• InChI: InChI=1S/C18H19NO3S/c20-17(11-16-5-2-8-23-16)19-7-6-14(12-19)9-13-3-1-4-15(10-13)18(21)22/h1-5,8,10,14H,6-7,9,11-12H2,(H,21,22)
• InChIKey: SBOMQJXYYBVIGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[2-(thiophen-2-yl)acetyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC Traditional name: 3-({1-[2-(thiophen-2-yl)acetyl]pyrrolidin-3-yl}methyl)benzoic acid
• Synonyms: 3-{[1-(2-thienylacetyl)pyrrolidin-3-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0447245
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7044178
• LogD (pH = 7.4): 0.038152784
• Log P: 3.1710107
• Molar Refractivity: 89.8359 cm^3
• Polarizability: 34.281456 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.26
• LOG S: -4.39
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5