N-[(7S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-methyl-2-[(4-methylphenyl)amino]propanamide

• ChemBase编号: 678208
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](NC(=O)C(Nc1ccc(cc1)C)(C)C)C2
• Canonical SMILES: Cc1ccc(cc1)NC(C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)CNC2=O)(C)C
• InChI: InChI=1S/C18H24N4O3/c1-11-4-6-12(7-5-11)21-18(2,3)17(25)20-13-8-14-16(24)19-9-15(23)22(14)10-13/h4-7,13-14,21H,8-10H2,1-3H3,(H,19,24)(H,20,25)/t13-,14-/m0/s1
• InChIKey: UOXXJJTXBREKAD-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-methyl-2-[(4-methylphenyl)amino]propanamide
• IUPAC传统名: N-[(7S,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2-methyl-2-[(4-methylphenyl)amino]propanamide
• 别名: N~1~-[(7S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-methyl-N~2~-(4-methylphenyl)alaninamide

理论计算性质

JChem

• Acid pKa: 11.341374
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.14310235
• LogD (pH = 7.4): -0.14261578
• Log P: -0.14256498
• 摩尔折射率: 94.1503 cm^3
• 极化性: 35.69383 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -1.82
• LOG S: -1.47
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 4