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

• ChemBase ID: 495298
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: N1(CC(=O)N2CCOCC2)C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: O=C(N1CCOCC1)CN1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C16H23N3O2/c17-15-11-18(10-14(15)13-4-2-1-3-5-13)12-16(20)19-6-8-21-9-7-19/h1-5,14-15H,6-12,17H2/t14-,15+/m1/s1
• InChIKey: XIVLRPTZJABLIK-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-1-(morpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-1-(morpholin-4-yl)ethanone
• Synonyms: (3R*,4S*)-1-[2-(4-morpholinyl)-2-oxoethyl]-4-phenyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3103988
• LogD (pH = 7.4): -1.6765751
• Log P: -0.14559257
• Molar Refractivity: 81.7906 cm^3
• Polarizability: 32.15998 Å^3
• Polar Surface Area: 58.8 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: 0.91
• LOG S: -2.09
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 3