N-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-chloro-2-methoxybenzamide

• ChemBase ID: 687183
• Molecular Formular: C16H18ClN3O4
• Molecular Mass: 351.78482
• Monoisotopic Mass: 351.09858375
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@@H](NC(=O)c1c(cc(cc1)Cl)OC)C2
• Canonical SMILES: COc1cc(Cl)ccc1C(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C16H18ClN3O4/c1-19-8-14(21)20-7-10(6-12(20)16(19)23)18-15(22)11-4-3-9(17)5-13(11)24-2/h3-5,10,12H,6-8H2,1-2H3,(H,18,22)/t10-,12+/m1/s1
• InChIKey: XZHPVIXZXYWWGX-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-chloro-2-methoxybenzamide
• IUPAC Traditional name: N-[(7R,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-4-chloro-2-methoxybenzamide
• Synonyms: 4-chloro-2-methoxy-N-[(7R,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.015106
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.28064564
• LogD (pH = 7.4): -0.28064564
• Log P: -0.28064555
• Molar Refractivity: 87.0444 cm^3
• Polarizability: 33.390648 Å^3
• Polar Surface Area: 78.95 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: -0.27
• LOG S: -2.84
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3