(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(5,6-dimethylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 753251
• Molecular Formular: C20H20N2O5
• Molecular Mass: 368.3832
• Monoisotopic Mass: 368.13722175
• SMILES: N1(C(=O)c2cc(c(nc2)C)C)C[C@H]([C@@H](C1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: O=C(c1cnc(c(c1)C)C)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H20N2O5/c1-11-5-14(7-21-12(11)2)19(23)22-8-15(16(9-22)20(24)25)13-3-4-17-18(6-13)27-10-26-17/h3-7,15-16H,8-10H2,1-2H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: HRRGPFUEYZFHHJ-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(5,6-dimethylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(5,6-dimethylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-[(5,6-dimethylpyridin-3-yl)carbonyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.526524
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.28138527
• LogD (pH = 7.4): -1.7070678
• Log P: 0.3642162
• Molar Refractivity: 96.366 cm^3
• Polarizability: 36.90269 Å^3
• Polar Surface Area: 88.96 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: 1.54
• LOG S: -3.2
• Polar Surface Area: 88.96 Å^2
• Rotatable Bonds: 3