8-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 829511
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C12C(=O)NCCN1CCN(C2)Cc1c(c(c(cc1C)C)C(=O)C)C
• Canonical SMILES: O=C1NCCN2C1CN(CC2)Cc1c(C)cc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C19H27N3O2/c1-12-9-13(2)18(15(4)23)14(3)16(12)10-21-7-8-22-6-5-20-19(24)17(22)11-21/h9,17H,5-8,10-11H2,1-4H3,(H,20,24)
• InChIKey: LJIUXUAKYXYYMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-(3-acetyl-2,4,6-trimethylbenzyl)hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 13.999437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18960024
• LogD (pH = 7.4): 1.4448065
• Log P: 1.794822
• 摩尔折射率: 96.757 cm^3
• 极化性: 36.889572 Å^3
• 极化表面积: 52.65 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.86
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3