(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(1-propylpiperidin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 723473
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: [C@@H]1([C@@H](CN(C1)C1CCN(CC1)CCC)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H28N2O4/c1-2-7-21-8-5-15(6-9-21)22-11-16(17(12-22)20(23)24)14-3-4-18-19(10-14)26-13-25-18/h3-4,10,15-17H,2,5-9,11-13H2,1H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: HJBGQIODCZDRAG-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(1-propylpiperidin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(1-propylpiperidin-4-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-(1-propylpiperidin-4-yl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0513468
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7936776
• LogD (pH = 7.4): -1.126508
• Log P: -0.7661538
• Molar Refractivity: 98.6722 cm^3
• Polarizability: 38.84461 Å^3
• Polar Surface Area: 62.24 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: 3.08
• LOG S: -6.53
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 5