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

• ChemBase ID: 607517
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: N1(C[C@@H]([C@H](C1)N)c1ccccc1)C(=O)COCc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)N)c1ccccc1)COCc1ccccc1
• InChI: InChI=1S/C19H22N2O2/c20-18-12-21(11-17(18)16-9-5-2-6-10-16)19(22)14-23-13-15-7-3-1-4-8-15/h1-10,17-18H,11-14,20H2/t17-,18+/m1/s1
• InChIKey: ZFWFUTVWRHMMDB-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.787207
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1700565
• LogD (pH = 7.4): 0.15101697
• Log P: 1.731761
• Molar Refractivity: 90.3531 cm^3
• Polarizability: 35.5155 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.8
• LOG S: -3.85
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5