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

• ChemBase编号: 863975
• 分子式: C24H24N4O2
• 平均质量: 400.47296
• 单一同位素质量: 400.18992603
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)Cc1ccccc1)CN(Cc1cc3c(nccc3)cc1)CC2
• Canonical SMILES: O=C1N[C@H](Cc2ccccc2)C(=O)N2[C@@H]1CN(CC2)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C24H24N4O2/c29-23-22-16-27(15-18-8-9-20-19(13-18)7-4-10-25-20)11-12-28(22)24(30)21(26-23)14-17-5-2-1-3-6-17/h1-10,13,21-22H,11-12,14-16H2,(H,26,29)/t21-,22-/m1/s1
• InChIKey: QJRWMLIJTNANAW-FGZHOGPDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.235904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.62688124
• LogD (pH = 7.4): 2.024163
• Log P: 2.1794038
• 摩尔折射率: 113.9459 cm^3
• 极化性: 45.607807 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 2.88
• LOG S: -1.51
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4