N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-methylbenzamide

• ChemBase ID: 755195
• Molecular Formular: C23H25N3O4
• Molecular Mass: 407.4623
• Monoisotopic Mass: 407.1845063
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccc(cc1)C)C2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C23H25N3O4/c1-14-3-7-16(8-4-14)21(27)24-17-12-20-22(28)25-19(23(29)26(20)13-17)11-15-5-9-18(30-2)10-6-15/h3-10,17,19-20H,11-13H2,1-2H3,(H,24,27)(H,25,28)/t17-,19-,20-/m0/s1
• InChIKey: SZCUGTGBLXEOSB-IHPCNDPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-methylbenzamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-4-methylbenzamide
• Synonyms: N-[(3S,7S,8aS)-3-(4-methoxybenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.895269
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6301439
• LogD (pH = 7.4): 1.6300228
• Log P: 1.6301457
• Molar Refractivity: 111.497 cm^3
• Polarizability: 42.746933 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.22
• LOG S: -2.95
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4