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

• ChemBase ID: 638615
• Molecular Formular: C19H21N3O5
• Molecular Mass: 371.38714
• Monoisotopic Mass: 371.14812079
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2cc3c(OCO3)cc2)C(=O)O)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N3O5/c1-3-14-10(2)17(21-20-14)18(23)22-7-12(13(8-22)19(24)25)11-4-5-15-16(6-11)27-9-26-15/h4-6,12-13H,3,7-9H2,1-2H3,(H,20,21)(H,24,25)/t12-,13+/m0/s1
• InChIKey: KKWPISCMMIJZGG-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6158698
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.14569107
• LogD (pH = 7.4): -1.5949005
• Log P: 1.6127963
• Molar Refractivity: 96.7147 cm^3
• Polarizability: 36.492207 Å^3
• Polar Surface Area: 104.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.14
• LOG S: -2.88
• Polar Surface Area: 104.75 Å^2
• Rotatable Bonds: 4