N-(2-tert-butyl-6-methylphenyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase编号: 408647
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C12N(C(=O)CNC1=O)CCN(C(=O)Nc1c(C(C)(C)C)cccc1C)C2
• Canonical SMILES: O=C(N1CCN2C(C1)C(=O)NCC2=O)Nc1c(C)cccc1C(C)(C)C
• InChI: InChI=1S/C19H26N4O3/c1-12-6-5-7-13(19(2,3)4)16(12)21-18(26)22-8-9-23-14(11-22)17(25)20-10-15(23)24/h5-7,14H,8-11H2,1-4H3,(H,20,25)(H,21,26)
• InChIKey: DMBNZJBFWVLZCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-tert-butyl-6-methylphenyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC传统名: N-(2-tert-butyl-6-methylphenyl)-6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carboxamide
• 别名: N-(2-tert-butyl-6-methylphenyl)-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -2.31
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 2
• Log P: 0.58

JChem

• 摩尔折射率: 99.4092 cm^3
• 极化性: 37.43609 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 11.106835
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2652555
• LogD (pH = 7.4): 1.2651808
• Log P: 1.2652564