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

• ChemBase ID: 429717
• Molecular Formular: C18H19N3O5
• Molecular Mass: 357.36056
• Monoisotopic Mass: 357.13247072
• SMILES: N1(C(=O)c2cn(nc2)CC)C[C@H]([C@@H](C1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: CCn1ncc(c1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H19N3O5/c1-2-21-7-12(6-19-21)17(22)20-8-13(14(9-20)18(23)24)11-3-4-15-16(5-11)26-10-25-15/h3-7,13-14H,2,8-10H2,1H3,(H,23,24)/t13-,14+/m0/s1
• InChIKey: KGTBPVWBAJKAAX-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5006723
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0305601
• LogD (pH = 7.4): -2.413402
• Log P: 0.962366
• Molar Refractivity: 102.5422 cm^3
• Polarizability: 34.73614 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.69
• LOG S: -2.4
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 4