8-[3-methyl-4-(1H-pyrrol-1-yl)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 676241
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: C12CN(C(=O)c3cc(c(n4cccc4)cc3)C)CCN1CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1ccc(c(c1)C)n1cccc1
• InChI: InChI=1S/C19H22N4O2/c1-14-12-15(4-5-16(14)21-7-2-3-8-21)19(25)23-11-10-22-9-6-20-18(24)17(22)13-23/h2-5,7-8,12,17H,6,9-11,13H2,1H3,(H,20,24)
• InChIKey: HWOCYSNFHVRNDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.034727
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.455877
• LogD (pH = 7.4): 1.5274523
• Log P: 1.528446
• 摩尔折射率: 106.3533 cm^3
• 极化性: 37.071346 Å^3
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.65
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 2