(3S,5R)-1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 710203
• Molecular Formular: C20H24N2O6
• Molecular Mass: 388.41436
• Monoisotopic Mass: 388.1634365
• SMILES: [C@H]1(C(=O)N2CCCC2)CN(C(=O)Cc2cc3c(OCO3)cc2)C[C@H](C1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@@H](C1)C(=O)N1CCCC1)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H24N2O6/c23-18(8-13-3-4-16-17(7-13)28-12-27-16)22-10-14(9-15(11-22)20(25)26)19(24)21-5-1-2-6-21/h3-4,7,14-15H,1-2,5-6,8-12H2,(H,25,26)/t14-,15+/m1/s1
• InChIKey: PUNSDPDKJCZPEH-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5R)-1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• Synonyms: (3S*,5R*)-1-(1,3-benzodioxol-5-ylacetyl)-5-(1-pyrrolidinylcarbonyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9776177
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0024784
• LogD (pH = 7.4): -2.6432586
• Log P: 0.52851415
• Molar Refractivity: 98.2185 cm^3
• Polarizability: 38.310528 Å^3
• Polar Surface Area: 96.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.12
• LOG S: -2.99
• Polar Surface Area: 96.38 Å^2
• Rotatable Bonds: 4