(3S,4R)-1-(1-acetylpiperidin-4-yl)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 568045
• Molecular Formular: C20H28N2O5
• Molecular Mass: 376.44672
• Monoisotopic Mass: 376.19982201
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C1)C1CCN(C(=O)C)CC1)C(=O)O
• Canonical SMILES: COc1cccc(c1OC)[C@@H]1CN(C[C@H]1C(=O)O)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H28N2O5/c1-13(23)21-9-7-14(8-10-21)22-11-16(17(12-22)20(24)25)15-5-4-6-18(26-2)19(15)27-3/h4-6,14,16-17H,7-12H2,1-3H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: FHMMBJZPAJWEAF-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(1-acetylpiperidin-4-yl)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(1-acetylpiperidin-4-yl)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-(1-acetylpiperidin-4-yl)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1669111
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.3201816
• LogD (pH = 7.4): -2.3226879
• Log P: -2.3191555
• Molar Refractivity: 100.8303 cm^3
• Polarizability: 39.286037 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.3
• LOG S: -3.06
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 5