8-{[3-(cyclopentyloxy)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 556137
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N12C(C(=O)NCC1=O)CN(Cc1cc(OC3CCCC3)ccc1)CC2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C19H25N3O3/c23-18-11-20-19(24)17-13-21(8-9-22(17)18)12-14-4-3-7-16(10-14)25-15-5-1-2-6-15/h3-4,7,10,15,17H,1-2,5-6,8-9,11-13H2,(H,20,24)
• InChIKey: QPGFAFHVINVEJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(cyclopentyloxy)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-{[3-(cyclopentyloxy)phenyl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[3-(cyclopentyloxy)benzyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.79
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.26920322
• LogD (pH = 7.4): 0.90752494
• Log P: 0.9936892
• 摩尔折射率: 93.7881 cm^3
• 极化性: 36.708996 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.158627
• 质子受体: 4