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

• ChemBase编号: 572734
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: C12N(C(=O)CNC1=O)CCN(C2)C(=O)CCn1c(nc2c1cccc2)CC
• Canonical SMILES: CCc1nc2c(n1CCC(=O)N1CCN3C(C1)C(=O)NCC3=O)cccc2
• InChI: InChI=1S/C19H23N5O3/c1-2-16-21-13-5-3-4-6-14(13)23(16)8-7-17(25)22-9-10-24-15(12-22)19(27)20-11-18(24)26/h3-6,15H,2,7-12H2,1H3,(H,20,27)
• InChIKey: HCVBFVWMROFTAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.167543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0548947
• LogD (pH = 7.4): -0.4738153
• Log P: -0.45579782
• 摩尔折射率: 97.6434 cm^3
• 极化性: 38.845757 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.85
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4