8-[2-(morpholin-4-yl)pyridine-3-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 428152
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(C(=O)N2CC3N(CC2)CCNC3=O)c(N2CCOCC2)nccc1
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1cccnc1N1CCOCC1
• InChI: InChI=1S/C17H23N5O3/c23-16-14-12-22(7-6-20(14)5-4-19-16)17(24)13-2-1-3-18-15(13)21-8-10-25-11-9-21/h1-3,14H,4-12H2,(H,19,23)
• InChIKey: DZMLCIFWFBVYMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.641954
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.85447884
• LogD (pH = 7.4): -0.6827525
• Log P: -0.6801656
• 摩尔折射率: 93.2194 cm^3
• 极化性: 34.965054 Å^3
• 极化表面积: 78.01 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: 5
• 质子供体: 1
• Log P: -0.04
• LOG S: -2.99
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2