N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(2,3-dimethylphenoxy)-2-methylpropanamide

• ChemBase ID: 731036
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@@H](NC(=O)C(Oc1c(c(ccc1)C)C)(C)C)C2
• Canonical SMILES: O=C1CNC(=O)[C@H]2N1C[C@@H](C2)NC(=O)C(Oc1cccc(c1C)C)(C)C
• InChI: InChI=1S/C19H25N3O4/c1-11-6-5-7-15(12(11)2)26-19(3,4)18(25)21-13-8-14-17(24)20-9-16(23)22(14)10-13/h5-7,13-14H,8-10H2,1-4H3,(H,20,24)(H,21,25)/t13-,14+/m1/s1
• InChIKey: JLWKWKSHSFEENI-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(2,3-dimethylphenoxy)-2-methylpropanamide
• IUPAC Traditional name: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2-(2,3-dimethylphenoxy)-2-methylpropanamide
• Synonyms: 2-(2,3-dimethylphenoxy)-N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.106617
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.74040604
• LogD (pH = 7.4): 0.7403314
• Log P: 0.740407
• Molar Refractivity: 95.4609 cm^3
• Polarizability: 37.005253 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.6
• LOG S: -3.19
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4