(3R,9aR)-3-(hydroxymethyl)-8-(3-methylbutyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 538743
• 分子式: C13H23N3O3
• 平均质量: 269.34002
• 单一同位素质量: 269.17394161
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)CO)CN(CC2)CCC(C)C
• Canonical SMILES: OC[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)CCC(C)C
• InChI: InChI=1S/C13H23N3O3/c1-9(2)3-4-15-5-6-16-11(7-15)12(18)14-10(8-17)13(16)19/h9-11,17H,3-8H2,1-2H3,(H,14,18)/t10-,11-/m1/s1
• InChIKey: JVXHRFZLOIPMEU-GHMZBOCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.115907
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.179818
• LogD (pH = 7.4): -1.4274424
• Log P: -0.79504216
• 摩尔折射率: 70.7589 cm^3
• 极化性: 27.825565 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 0.89
• LOG S: 1.06
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3