(3S,4R)-4-(2-methylphenyl)-1-[2-(piperidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 762103
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CN1CCCCC1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)CN1CCCCC1
• InChI: InChI=1S/C19H26N2O3/c1-14-7-3-4-8-15(14)16-11-21(12-17(16)19(23)24)18(22)13-20-9-5-2-6-10-20/h3-4,7-8,16-17H,2,5-6,9-13H2,1H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: SWFJLSDVIBCZQY-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2-methylphenyl)-1-[2-(piperidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2-methylphenyl)-1-[2-(piperidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(2-methylphenyl)-1-(piperidin-1-ylacetyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.22055
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7484945
• LogD (pH = 7.4): -0.8299928
• Log P: -0.7389958
• Molar Refractivity: 93.065 cm^3
• Polarizability: 35.981274 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.93
• LOG S: -4.11
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4