4-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-ethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 706956
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C18H21N3O2/c1-2-20-9-8-14(10-17(20)22)18(23)21-11-15(16(19)12-21)13-6-4-3-5-7-13/h3-10,15-16H,2,11-12,19H2,1H3/t15-,16+/m1/s1
• InChIKey: SOFUDGATOXTERR-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-ethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-ethylpyridin-2-one
• Synonyms: 4-{[(3R*,4S*)-3-amino-4-phenylpyrrolidin-1-yl]carbonyl}-1-ethylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4645784
• LogD (pH = 7.4): -1.1432841
• Log P: 0.4371549
• Molar Refractivity: 90.3332 cm^3
• Polarizability: 34.428062 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.42
• LOG S: -1.83
• Polar Surface Area: 68.33 Å^2
• Rotatable Bonds: 3