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

• ChemBase ID: 590833
• Molecular Formular: C20H20N2O5
• Molecular Mass: 368.3832
• Monoisotopic Mass: 368.13722175
• SMILES: [C@@H]1([C@H](c2cc3c(OCO3)cc2)CN(C1)Cc1ccc(C(=O)N)cc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccc2c(c1)OCO2)Cc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C20H20N2O5/c21-19(23)13-3-1-12(2-4-13)8-22-9-15(16(10-22)20(24)25)14-5-6-17-18(7-14)27-11-26-17/h1-7,15-16H,8-11H2,(H2,21,23)(H,24,25)/t15-,16+/m0/s1
• InChIKey: DRMFIQOHYGKRKY-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9095953
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.059679
• LogD (pH = 7.4): -1.0635846
• Log P: -1.0591806
• Molar Refractivity: 97.6395 cm^3
• Polarizability: 37.607307 Å^3
• Polar Surface Area: 102.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.45
• LOG S: -3.12
• Polar Surface Area: 102.09 Å^2
• Rotatable Bonds: 5