2-methyl-8-[(3-methyl-1,2-benzoxazol-5-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 334458
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)Cc1cc2c(noc2cc1)C
• Canonical SMILES: O=C1CN(C)C(=O)C2N1CCN(C2)Cc1ccc2c(c1)c(C)no2
• InChI: InChI=1S/C17H20N4O3/c1-11-13-7-12(3-4-15(13)24-18-11)8-20-5-6-21-14(9-20)17(23)19(2)10-16(21)22/h3-4,7,14H,5-6,8-10H2,1-2H3
• InChIKey: YPWAUNIUTISCDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[(3-methyl-1,2-benzoxazol-5-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 2-methyl-8-[(3-methyl-1,2-benzoxazol-5-yl)methyl]-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 2-methyl-8-[(3-methyl-1,2-benzisoxazol-5-yl)methyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.661762
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6726115
• LogD (pH = 7.4): -0.54093903
• Log P: -0.4648719
• 摩尔折射率: 88.1696 cm^3
• 极化性: 34.659946 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.43
• LOG S: -2.82
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 2