(3R,9aR)-3-[(4-hydroxyphenyl)methyl]-8-(pyridin-4-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 839086
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)Cc1ccc(cc1)O)CN(CC2)Cc1ccncc1
• Canonical SMILES: O=C1N[C@H](Cc2ccc(cc2)O)C(=O)N2[C@@H]1CN(CC2)Cc1ccncc1
• InChI: InChI=1S/C20H22N4O3/c25-16-3-1-14(2-4-16)11-17-20(27)24-10-9-23(13-18(24)19(26)22-17)12-15-5-7-21-8-6-15/h1-8,17-18,25H,9-13H2,(H,22,26)/t17-,18-/m1/s1
• InChIKey: JDKMIXXGFXLORS-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9aR)-3-[(4-hydroxyphenyl)methyl]-8-(pyridin-4-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,9aR)-3-[(4-hydroxyphenyl)methyl]-8-(pyridin-4-ylmethyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3R,9aR)-3-(4-hydroxybenzyl)-8-(4-pyridinylmethyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 9.485518
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.57708246
• LogD (pH = 7.4): 0.44089317
• Log P: 0.5005114
• 摩尔折射率: 99.8486 cm^3
• 极化性: 38.694923 Å^3
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.83
• LOG S: 0.01
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 4