8-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 667943
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)C(=O)CCn1nnc2c1cccc2
• Canonical SMILES: O=C(N1CCN2C(C1)C(=O)N(CC2=O)C)CCn1nnc2c1cccc2
• InChI: InChI=1S/C17H20N6O3/c1-20-11-16(25)22-9-8-21(10-14(22)17(20)26)15(24)6-7-23-13-5-3-2-4-12(13)18-19-23/h2-5,14H,6-11H2,1H3
• InChIKey: JRTUCTJDMWIWKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.40505
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1139483
• LogD (pH = 7.4): -1.1139442
• Log P: -1.1139442
• 摩尔折射率: 102.8814 cm^3
• 极化性: 36.238434 Å^3
• 极化表面积: 91.64 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: 5
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.47
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 3