(9aR)-2-methyl-8-(pyridin-4-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 610390
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: [C@H]12N(C(=O)CN(C1=O)C)CCN(C2)Cc1ccncc1
• Canonical SMILES: O=C1CN(C)C(=O)[C@@H]2N1CCN(C2)Cc1ccncc1
• InChI: InChI=1S/C14H18N4O2/c1-16-10-13(19)18-7-6-17(9-12(18)14(16)20)8-11-2-4-15-5-3-11/h2-5,12H,6-10H2,1H3/t12-/m1/s1
• InChIKey: JTJLWMZWXOWOER-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (9aR)-2-methyl-8-(pyridin-4-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (9aR)-2-methyl-8-(pyridin-4-ylmethyl)-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: (9aR)-2-methyl-8-(4-pyridinylmethyl)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): -2.3763256
• LogD (pH = 7.4): -1.2683464
• Log P: -1.1973377
• 摩尔折射率: 73.6515 cm^3
• 极化性: 28.50812 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 0.3
• LOG S: 2.0
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2