8-{[1-(propan-2-yl)-2,3-dihydro-1H-indol-5-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 642141
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N12C(C(=O)NCC1=O)CN(Cc1cc3c(N(CC3)C(C)C)cc1)CC2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)Cc1ccc2c(c1)CCN2C(C)C
• InChI: InChI=1S/C19H26N4O2/c1-13(2)22-6-5-15-9-14(3-4-16(15)22)11-21-7-8-23-17(12-21)19(25)20-10-18(23)24/h3-4,9,13,17H,5-8,10-12H2,1-2H3,(H,20,25)
• InChIKey: QHRBZFHIZPQKMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[1-(propan-2-yl)-2,3-dihydro-1H-indol-5-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-[(1-isopropyl-2,3-dihydroindol-5-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[(1-isopropyl-2,3-dihydro-1H-indol-5-yl)methyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.417977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9271512
• LogD (pH = 7.4): 0.52988595
• Log P: 0.7179739
• 摩尔折射率: 97.8173 cm^3
• 极化性: 37.08773 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.67
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3