2-methyl-8-(5-phenyl-1H-pyrrole-2-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 587819
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: C12C(=O)N(CCN1CCN(C(=O)c1[nH]c(cc1)c1ccccc1)C2)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)C(=O)c1ccc([nH]1)c1ccccc1
• InChI: InChI=1S/C19H22N4O2/c1-21-9-10-22-11-12-23(13-17(22)19(21)25)18(24)16-8-7-15(20-16)14-5-3-2-4-6-14/h2-8,17,20H,9-13H2,1H3
• InChIKey: SFSXFLSQEKTCDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-(5-phenyl-1H-pyrrole-2-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 2-methyl-8-(5-phenyl-1H-pyrrole-2-carbonyl)-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 2-methyl-8-[(5-phenyl-1H-pyrrol-2-yl)carbonyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 12.48579
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.755941
• LogD (pH = 7.4): 0.8430587
• Log P: 0.8442937
• 摩尔折射率: 96.1064 cm^3
• 极化性: 37.82097 Å^3
• 极化表面积: 59.65 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: 2.54
• LOG S: -3.84
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 2