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

• ChemBase编号: 640927
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: C12CN(C(=O)c3cc(N4CCOCC4)c(cc3)OC)CCN1CCNC2=O
• Canonical SMILES: COc1ccc(cc1N1CCOCC1)C(=O)N1CCN2C(C1)C(=O)NCC2
• InChI: InChI=1S/C19H26N4O4/c1-26-17-3-2-14(12-15(17)22-8-10-27-11-9-22)19(25)23-7-6-21-5-4-20-18(24)16(21)13-23/h2-3,12,16H,4-11,13H2,1H3,(H,20,24)
• InChIKey: SAFINVIIVCOSGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.538043
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2842786
• LogD (pH = 7.4): -0.215573
• Log P: -0.21462193
• 摩尔折射率: 101.526 cm^3
• 极化性: 38.36942 Å^3
• 极化表面积: 74.35 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: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.67
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 3