4-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidine-1-carbonyl]-1-ethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 497564
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)C[C@@H]([C@H](C1)N(C)C)C1CC1
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1C[C@@H]([C@H](C1)C1CC1)N(C)C
• InChI: InChI=1S/C17H25N3O2/c1-4-19-8-7-13(9-16(19)21)17(22)20-10-14(12-5-6-12)15(11-20)18(2)3/h7-9,12,14-15H,4-6,10-11H2,1-3H3/t14-,15+/m1/s1
• InChIKey: OLCHHLVHKOYPTQ-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidine-1-carbonyl]-1-ethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidine-1-carbonyl]-1-ethylpyridin-2-one
• Synonyms: 4-{[(3S*,4R*)-3-cyclopropyl-4-(dimethylamino)-1-pyrrolidinyl]carbonyl}-1-ethyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.8463602
• LogD (pH = 7.4): -1.285509
• Log P: 0.38684112
• Molar Refractivity: 87.6549 cm^3
• Polarizability: 33.316284 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.09
• LOG S: -2.65
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 4