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

• ChemBase编号: 643185
• 分子式: C21H20ClN3O4
• 平均质量: 413.8542
• 单一同位素质量: 413.11423382
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)O)CN(C(=O)c1c(Cl)cccc1)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2ccc(cc2)O)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C21H20ClN3O4/c22-16-4-2-1-3-15(16)20(28)24-9-10-25-18(12-24)19(27)23-17(21(25)29)11-13-5-7-14(26)8-6-13/h1-8,17-18,26H,9-12H2,(H,23,27)/t17-,18+/m0/s1
• InChIKey: BXQUOAZPOHCYAO-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 41.00586 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.42596
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6787739
• LogD (pH = 7.4): 1.6748457
• Log P: 1.6788242
• 摩尔折射率: 107.1394 cm^3

Provided by Chembridge

• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -2.38