(3R,9aR)-3-methyl-8-(quinolin-5-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 507486
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)C)CN(Cc1c3c(nccc3)ccc1)CC2
• Canonical SMILES: O=C1N[C@H](C)C(=O)N2[C@@H]1CN(CC2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C18H20N4O2/c1-12-18(24)22-9-8-21(11-16(22)17(23)20-12)10-13-4-2-6-15-14(13)5-3-7-19-15/h2-7,12,16H,8-11H2,1H3,(H,20,23)/t12-,16-/m1/s1
• InChIKey: PTISZSARPKBQDS-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9aR)-3-methyl-8-(quinolin-5-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,9aR)-3-methyl-8-(quinolin-5-ylmethyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3R,9aR)-3-methyl-8-(5-quinolinylmethyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.257042
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.31747
• LogD (pH = 7.4): 0.2496587
• Log P: 0.5230775
• 摩尔折射率: 89.3269 cm^3
• 极化性: 35.997448 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: 0.1
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2