8-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 836908
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: C12N(C(=O)CNC1=O)CCN(C(=O)c1sc3c(c1)CCCCC3)C2
• Canonical SMILES: O=C1CNC(=O)C2N1CCN(C2)C(=O)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C17H21N3O3S/c21-15-9-18-16(22)12-10-19(6-7-20(12)15)17(23)14-8-11-4-2-1-3-5-13(11)24-14/h8,12H,1-7,9-10H2,(H,18,22)
• InChIKey: WRKDUSZHVYARCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.939574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0953965
• LogD (pH = 7.4): 1.0952868
• Log P: 1.095398
• 摩尔折射率: 90.152 cm^3
• 极化性: 34.09839 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.31
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1