8-(3,5-dimethyl-1-benzofuran-2-carbonyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 817089
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C(=O)c1c(c3c(o1)ccc(c3)C)C)C2
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)N1CCN2C(C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C19H21N3O4/c1-11-4-5-15-13(8-11)12(2)17(26-15)19(25)21-6-7-22-14(9-21)18(24)20(3)10-16(22)23/h4-5,8,14H,6-7,9-10H2,1-3H3
• InChIKey: GJVHURTXBZQWON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3,5-dimethyl-1-benzofuran-2-carbonyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-(3,5-dimethyl-1-benzofuran-2-carbonyl)-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[(3,5-dimethyl-1-benzofuran-2-yl)carbonyl]-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

Provided by Chembridge

• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.7

JChem

• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 17.39083
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.48289758
• LogD (pH = 7.4): 0.4828976
• Log P: 0.4828976
• 摩尔折射率: 94.9385 cm^3
• 极化性: 36.79184 Å^3
• 极化表面积: 74.07 Å^2