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

• ChemBase ID: 732750
• Molecular Formular: C19H20N2O3
• Molecular Mass: 324.3737
• Monoisotopic Mass: 324.14739251
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)N)c1ccccc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H20N2O3/c20-16-11-21(10-15(16)14-4-2-1-3-5-14)19(22)9-13-6-7-17-18(8-13)24-12-23-17/h1-8,15-16H,9-12,20H2/t15-,16+/m1/s1
• InChIKey: FRTWHKORHJUEFJ-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2H-1,3-benzodioxol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2H-1,3-benzodioxol-5-yl)ethanone
• Synonyms: (3R*,4S*)-1-(1,3-benzodioxol-5-ylacetyl)-4-phenylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2628449
• LogD (pH = 7.4): 0.05820225
• Log P: 1.6389827
• Molar Refractivity: 89.7759 cm^3
• Polarizability: 35.4363 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.32
• LOG S: -3.55
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 3