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

• ChemBase编号: 623742
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)C(C)C)CN(Cc1c3ncccc3ccc1)CC2
• Canonical SMILES: O=C1N[C@H](C(C)C)C(=O)N2[C@@H]1CN(CC2)Cc1cccc2c1nccc2
• InChI: InChI=1S/C20H24N4O2/c1-13(2)17-20(26)24-10-9-23(12-16(24)19(25)22-17)11-15-6-3-5-14-7-4-8-21-18(14)15/h3-8,13,16-17H,9-12H2,1-2H3,(H,22,25)/t16-,17-/m1/s1
• InChIKey: GHXVERVBUHXWKS-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.270635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29787302
• LogD (pH = 7.4): 1.1955588
• Log P: 1.4105726
• 摩尔折射率: 98.3225 cm^3
• 极化性: 39.684105 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -0.65
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2