1-(2,3-dihydro-1H-indol-1-yl)-2-{8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}ethane-1,2-dione

• ChemBase编号: 832904
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1(C(=O)C(=O)N2CC3C(=O)N(CCN3CC2)C)c2c(CC1)cccc2
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)C(=O)C(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C18H22N4O3/c1-19-8-9-20-10-11-21(12-15(20)16(19)23)17(24)18(25)22-7-6-13-4-2-3-5-14(13)22/h2-5,15H,6-12H2,1H3
• InChIKey: WCOMUJYDIIBFLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-indol-1-yl)-2-{8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}ethane-1,2-dione
• IUPAC传统名: 1-(2,3-dihydroindol-1-yl)-2-{8-methyl-9-oxo-hexahydropyrazino[1,2-a]piperazin-2-yl}ethane-1,2-dione
• 别名: 8-[2,3-dihydro-1H-indol-1-yl(oxo)acetyl]-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 19.707388
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.319067
• LogD (pH = 7.4): -0.27966797
• Log P: -0.27914184
• 摩尔折射率: 92.2836 cm^3
• 极化性: 35.409492 Å^3
• 极化表面积: 64.17 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: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.51
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 1