8-{[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]methyl}-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 612580
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)Cc1cc(c(OC(C)C)cc1)CO
• Canonical SMILES: OCc1cc(ccc1OC(C)C)CN1CCN2C(C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C19H27N3O4/c1-13(2)26-17-5-4-14(8-15(17)12-23)9-21-6-7-22-16(10-21)19(25)20(3)11-18(22)24/h4-5,8,13,16,23H,6-7,9-12H2,1-3H3
• InChIKey: LBFKGXPNAKYLMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]methyl}-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-{[3-(hydroxymethyl)-4-isopropoxyphenyl]methyl}-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[3-(hydroxymethyl)-4-isopropoxybenzyl]-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 14.671228
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2922362
• LogD (pH = 7.4): -0.19967037
• Log P: -0.13130341
• 摩尔折射率: 98.2549 cm^3
• 极化性: 38.065662 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.0
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5