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

• ChemBase ID: 789956
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: [C@@H]1([C@H](c2cc3c(OCO3)cc2)CN(C1)Cc1n(ccn1)CCC)C(=O)O
• Canonical SMILES: CCCn1ccnc1CN1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N3O4/c1-2-6-22-7-5-20-18(22)11-21-9-14(15(10-21)19(23)24)13-3-4-16-17(8-13)26-12-25-16/h3-5,7-8,14-15H,2,6,9-12H2,1H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: DWQKUSIPBSKBRA-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8771381
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.71991354
• LogD (pH = 7.4): -0.81577873
• Log P: -0.7174624
• Molar Refractivity: 95.0122 cm^3
• Polarizability: 37.028957 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.5
• LOG S: -6.01
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 6