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

• ChemBase编号: 725219
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N12C(C(=O)NCC1=O)CN(Cc1cc(c(N3CCCC3)cc1)C)CC2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)Cc1ccc(c(c1)C)N1CCCC1
• InChI: InChI=1S/C19H26N4O2/c1-14-10-15(4-5-16(14)22-6-2-3-7-22)12-21-8-9-23-17(13-21)19(25)20-11-18(23)24/h4-5,10,17H,2-3,6-9,11-13H2,1H3,(H,20,25)
• InChIKey: HDSWRVDEIUBUBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.542934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9430197
• LogD (pH = 7.4): 0.59844863
• Log P: 0.82392126
• 摩尔折射率: 97.9225 cm^3
• 极化性: 37.08965 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.71
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3