1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(2H-1,3-benzodioxol-5-yloxy)ethan-1-one

• ChemBase ID: 573809
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)C(=O)COc1cc2c(OCO2)cc1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H20N2O4/c17-13-7-18(6-12(13)10-1-2-10)16(19)8-20-11-3-4-14-15(5-11)22-9-21-14/h3-5,10,12-13H,1-2,6-9,17H2/t12-,13+/m1/s1
• InChIKey: UWUAOBRRUZDEJC-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(2H-1,3-benzodioxol-5-yloxy)ethan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(2H-1,3-benzodioxol-5-yloxy)ethanone
• Synonyms: (3R*,4S*)-1-[(1,3-benzodioxol-5-yloxy)acetyl]-4-cyclopropyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.569044
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.523408
• LogD (pH = 7.4): -1.5191652
• Log P: 0.4556043
• Molar Refractivity: 78.2685 cm^3
• Polarizability: 31.352356 Å^3
• Polar Surface Area: 74.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.01
• LOG S: -2.28
• Polar Surface Area: 74.02 Å^2
• Rotatable Bonds: 4