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

• ChemBase ID: 773153
• Molecular Formular: C20H19NO6
• Molecular Mass: 369.36796
• Monoisotopic Mass: 369.12123733
• SMILES: N1(C(=O)c2cc(c(cc2)O)C)C[C@H]([C@@H](C1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: O=C(c1ccc(c(c1)C)O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H19NO6/c1-11-6-13(2-4-16(11)22)19(23)21-8-14(15(9-21)20(24)25)12-3-5-17-18(7-12)27-10-26-17/h2-7,14-15,22H,8-10H2,1H3,(H,24,25)/t14-,15+/m0/s1
• InChIKey: SVYUDFDFWNSOIQ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6333609
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.52417576
• LogD (pH = 7.4): -0.95934886
• Log P: 2.387554
• Molar Refractivity: 95.9123 cm^3
• Polarizability: 36.649384 Å^3
• Polar Surface Area: 96.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.88
• LOG S: -2.92
• Polar Surface Area: 96.3 Å^2
• Rotatable Bonds: 3