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

• ChemBase编号: 524033
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N12[C@@H](C(=O)N([C@H](C1=O)C)C)CN(Cc1c3ncccc3ccc1)CC2
• Canonical SMILES: O=C1[C@H](C)N(C)C(=O)[C@@H]2N1CCN(C2)Cc1cccc2c1nccc2
• InChI: InChI=1S/C19H22N4O2/c1-13-18(24)23-10-9-22(12-16(23)19(25)21(13)2)11-15-6-3-5-14-7-4-8-20-17(14)15/h3-8,13,16H,9-12H2,1-2H3/t13-,16+/m0/s1
• InChIKey: IVZWJDKEFNLRER-XJKSGUPXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.641888
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0208604
• LogD (pH = 7.4): 0.5068496
• Log P: 0.7467535
• 摩尔折射率: 94.2236 cm^3
• 极化性: 37.840767 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 2.06
• LOG S: 0.6
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2