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

• ChemBase ID: 740502
• Molecular Formular: C18H21NO5
• Molecular Mass: 331.36304
• Monoisotopic Mass: 331.14197278
• SMILES: N1(C[C@H]([C@@H](C1)c1cc2c(OCO2)cc1)C(=O)O)C(=O)C1CCCC1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccc2c(c1)OCO2)C(=O)C1CCCC1
• InChI: InChI=1S/C18H21NO5/c20-17(11-3-1-2-4-11)19-8-13(14(9-19)18(21)22)12-5-6-15-16(7-12)24-10-23-15/h5-7,11,13-14H,1-4,8-10H2,(H,21,22)/t13-,14+/m0/s1
• InChIKey: AXJDMDJVWUIIRQ-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.966446
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4507225
• LogD (pH = 7.4): -1.1855484
• Log P: 1.992457
• Molar Refractivity: 84.8209 cm^3
• Polarizability: 33.37088 Å^3
• Polar Surface Area: 76.07 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: 2.58
• LOG S: -3.82
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3