8-(2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 384897
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)N1CC2N(C(=O)CNC2=O)CC1
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)c1c(C)oc2c1C(=O)CCC2
• InChI: InChI=1S/C17H19N3O5/c1-9-14(15-11(21)3-2-4-12(15)25-9)17(24)19-5-6-20-10(8-19)16(23)18-7-13(20)22/h10H,2-8H2,1H3,(H,18,23)
• InChIKey: FAQMWEHJSNYHEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[(2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]tetrahydro-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: 99.93 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 5
• 质子供体: 1
• Log P: -0.13
• LOG S: -2.92

JChem

• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 10.564842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4349698
• LogD (pH = 7.4): -1.4352295
• Log P: -1.4349664
• 摩尔折射率: 87.2041 cm^3
• 极化性: 32.522247 Å^3
• 极化表面积: 99.93 Å^2