8-{2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 580073
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: C12N(C(=O)CNC1=O)CCN(C2)C(=O)CSc1nc2c([nH]1)ccc(c2)C
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)CSc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C17H19N5O3S/c1-10-2-3-11-12(6-10)20-17(19-11)26-9-15(24)21-4-5-22-13(8-21)16(25)18-7-14(22)23/h2-3,6,13H,4-5,7-9H2,1H3,(H,18,25)(H,19,20)
• InChIKey: CKMOBRJOFZTOBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-{2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-{[(5-methyl-1H-benzimidazol-2-yl)thio]acetyl}tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.527813
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2768942
• LogD (pH = 7.4): -0.22650628
• Log P: -0.22553255
• 摩尔折射率: 96.4007 cm^3
• 极化性: 38.24679 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.18
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3