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

• ChemBase编号: 418477
• 分子式: C25H26N4O2
• 平均质量: 414.49954
• 单一同位素质量: 414.20557609
• SMILES: N12[C@@H](C(=O)N([C@H](C1=O)Cc1ccccc1)C)CN(Cc1cc3c(nccc3)cc1)CC2
• Canonical SMILES: O=C1N(C)[C@@H](Cc2ccccc2)C(=O)N2[C@@H]1CN(CC2)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C25H26N4O2/c1-27-22(15-18-6-3-2-4-7-18)25(31)29-13-12-28(17-23(29)24(27)30)16-19-9-10-21-20(14-19)8-5-11-26-21/h2-11,14,22-23H,12-13,15-17H2,1H3/t22-,23+/m0/s1
• InChIKey: WMUNVDWSGQZJIA-XZOQPEGZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.610075
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.79340017
• LogD (pH = 7.4): 2.2293103
• Log P: 2.40308
• 摩尔折射率: 118.8426 cm^3
• 极化性: 47.452705 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: 3.62
• LOG S: -0.88
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4