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

• ChemBase编号: 758604
• 分子式: C12H19N3O2
• 平均质量: 237.29816
• 单一同位素质量: 237.14772686
• SMILES: [C@H]12N(C(=O)CN(C1=O)C)CCN(C2)CC1CC1
• Canonical SMILES: O=C1CN(C)C(=O)[C@@H]2N1CCN(C2)CC1CC1
• InChI: InChI=1S/C12H19N3O2/c1-13-8-11(16)15-5-4-14(6-9-2-3-9)7-10(15)12(13)17/h9-10H,2-8H2,1H3/t10-/m1/s1
• InChIKey: YMXUUUBCHSWUFA-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: (9aR)-8-(cyclopropylmethyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (9aR)-8-(cyclopropylmethyl)-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: (9aR)-8-(cyclopropylmethyl)-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.673607
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.2107024
• LogD (pH = 7.4): -1.4775486
• Log P: -0.9235612
• 摩尔折射率: 63.1378 cm^3
• 极化性: 24.6209 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 0.93
• LOG S: 2.0
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2