8-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 559900
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: C12N(C(=O)CNC1=O)CCN(C(=O)c1c3NCCCc3ccc1)C2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)c1cccc2c1NCCC2
• InChI: InChI=1S/C17H20N4O3/c22-14-9-19-16(23)13-10-20(7-8-21(13)14)17(24)12-5-1-3-11-4-2-6-18-15(11)12/h1,3,5,13,18H,2,4,6-10H2,(H,19,23)
• InChIKey: ZISQIJVXWNIOMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-(1,2,3,4-tetrahydroquinolin-8-ylcarbonyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.210444
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.24091998
• LogD (pH = 7.4): -0.23958777
• Log P: -0.23951048
• 摩尔折射率: 89.3452 cm^3
• 极化性: 32.934326 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.05
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 1