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

• ChemBase ID: 736121
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: N1(C[C@H]([C@@H](C1)c1cc2c(OCO2)cc1)C(=O)O)C(=O)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2)C1CCOCC1
• InChI: InChI=1S/C18H21NO6/c20-17(11-3-5-23-6-4-11)19-8-13(14(9-19)18(21)22)12-1-2-15-16(7-12)25-10-24-15/h1-2,7,11,13-14H,3-6,8-10H2,(H,21,22)/t13-,14+/m0/s1
• InChIKey: FLNBCBZGROQCES-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8890383
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.87174726
• LogD (pH = 7.4): -2.4746978
• Log P: 0.7445293
• Molar Refractivity: 86.9704 cm^3
• Polarizability: 34.105324 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.24
• LOG S: -2.79
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 3