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

• ChemBase编号: 327109
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N12[C@@H](C(=O)N([C@H](C1=O)CC(C)C)C)CN(Cc1c3c(nccc3)ccc1)CC2
• Canonical SMILES: CC(C[C@@H]1N(C)C(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C22H28N4O2/c1-15(2)12-19-22(28)26-11-10-25(14-20(26)21(27)24(19)3)13-16-6-4-8-18-17(16)7-5-9-23-18/h4-9,15,19-20H,10-14H2,1-3H3/t19-,20+/m0/s1
• InChIKey: METLWUJQDLJVBL-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-2-methyl-3-(2-methylpropyl)-8-(quinolin-5-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-2-methyl-3-(2-methylpropyl)-8-(quinolin-5-ylmethyl)-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-isobutyl-2-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: 17.63646
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.10266587
• LogD (pH = 7.4): 1.6985856
• Log P: 2.0008638
• 摩尔折射率: 107.8972 cm^3
• 极化性: 43.37132 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 3.51
• LOG S: -0.66
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3