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

• ChemBase ID: 825465
• Molecular Formular: C17H21NO4
• Molecular Mass: 303.35294
• Monoisotopic Mass: 303.14705816
• SMILES: [C@@H]1([C@@H](CN(C1)C1CCCC1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccc2c(c1)OCO2)C1CCCC1
• InChI: InChI=1S/C17H21NO4/c19-17(20)14-9-18(12-3-1-2-4-12)8-13(14)11-5-6-15-16(7-11)22-10-21-15/h5-7,12-14H,1-4,8-10H2,(H,19,20)/t13-,14+/m0/s1
• InChIKey: TWCJVGLSVJTSSW-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1330693
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.28093785
• LogD (pH = 7.4): -0.28038764
• Log P: -0.27982268
• Molar Refractivity: 80.3617 cm^3
• Polarizability: 31.80412 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.92
• LOG S: -5.98
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 3