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

• ChemBase ID: 596042
• Molecular Formular: C18H20N4O5
• Molecular Mass: 372.3752
• Monoisotopic Mass: 372.14336976
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1nc([nH]n1)C)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: Cc1[nH]nc(n1)CCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H20N4O5/c1-10-19-16(21-20-10)4-5-17(23)22-7-12(13(8-22)18(24)25)11-2-3-14-15(6-11)27-9-26-14/h2-3,6,12-13H,4-5,7-9H2,1H3,(H,24,25)(H,19,20,21)/t12-,13+/m0/s1
• InChIKey: ZVKFRHRKWLCQJN-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5932095
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.1615005
• LogD (pH = 7.4): -2.5854278
• Log P: 0.52133614
• Molar Refractivity: 94.4539 cm^3
• Polarizability: 35.92989 Å^3
• Polar Surface Area: 117.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.69
• LOG S: -2.5
• Polar Surface Area: 117.64 Å^2
• Rotatable Bonds: 5