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

• ChemBase ID: 686056
• Molecular Formular: C18H23N3O5
• Molecular Mass: 361.39232
• Monoisotopic Mass: 361.16377085
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](C2)NC(=O)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CC(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C18H23N3O5/c1-20-10-17(23)21-9-12(8-13(21)18(20)24)19-16(22)7-11-4-5-14(25-2)15(6-11)26-3/h4-6,12-13H,7-10H2,1-3H3,(H,19,22)/t12-,13+/m1/s1
• InChIKey: ZUJUSQOJHYXZJP-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -1.0621961
• LogD (pH = 7.4): -1.0621961
• Log P: -1.0621961
• Molar Refractivity: 92.7542 cm^3
• Polarizability: 36.03276 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.075097
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 1
• Log P: -1.67
• LOG S: -1.72
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5