(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 606989
• Molecular Formular: C17H18N4O5
• Molecular Mass: 358.34862
• Monoisotopic Mass: 358.1277197
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCn1ncnc1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2)CCn1ncnc1
• InChI: InChI=1S/C17H18N4O5/c22-16(3-4-21-9-18-8-19-21)20-6-12(13(7-20)17(23)24)11-1-2-14-15(5-11)26-10-25-14/h1-2,5,8-9,12-13H,3-4,6-7,10H2,(H,23,24)/t12-,13+/m0/s1
• InChIKey: WOODTJAVSNXRKD-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.572456
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.9850587
• LogD (pH = 7.4): -3.3891945
• Log P: -0.21642834
• Molar Refractivity: 100.4955 cm^3
• Polarizability: 34.180473 Å^3
• Polar Surface Area: 106.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.31
• LOG S: -3.39
• Polar Surface Area: 106.78 Å^2
• Rotatable Bonds: 5