(3R,9aR)-3-(hydroxymethyl)-8-(quinolin-6-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 342478
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)CO)CN(Cc1cc3c(nccc3)cc1)CC2
• Canonical SMILES: OC[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C18H20N4O3/c23-11-15-18(25)22-7-6-21(10-16(22)17(24)20-15)9-12-3-4-14-13(8-12)2-1-5-19-14/h1-5,8,15-16,23H,6-7,9-11H2,(H,20,24)/t15-,16-/m1/s1
• InChIKey: LESAYTRXXQMDLF-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.823794
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0763524
• LogD (pH = 7.4): -0.679194
• Log P: -0.5238325
• 摩尔折射率: 90.8706 cm^3
• 极化性: 36.617302 Å^3
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.51
• LOG S: 0.15
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 3