(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(1H-imidazol-2-ylmethyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 499038
• Molecular Formular: C16H17N3O4
• Molecular Mass: 315.32388
• Monoisotopic Mass: 315.12190604
• SMILES: [C@@H]1([C@H](c2cc3c(OCO3)cc2)CN(C1)Cc1ncc[nH]1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccc2c(c1)OCO2)Cc1ncc[nH]1
• InChI: InChI=1S/C16H17N3O4/c20-16(21)12-7-19(8-15-17-3-4-18-15)6-11(12)10-1-2-13-14(5-10)23-9-22-13/h1-5,11-12H,6-9H2,(H,17,18)(H,20,21)/t11-,12+/m0/s1
• InChIKey: RSGHEQHBOLFLIF-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8251572
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6924052
• LogD (pH = 7.4): -1.8384956
• Log P: -1.6903907
• Molar Refractivity: 80.8429 cm^3
• Polarizability: 31.607756 Å^3
• Polar Surface Area: 87.68 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: 1.2
• LOG S: -4.59
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 4