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

• ChemBase编号: 545762
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)O)CN(Cc1c(OC)cccc1)CC2
• Canonical SMILES: COc1ccccc1CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C22H25N3O4/c1-29-20-5-3-2-4-16(20)13-24-10-11-25-19(14-24)21(27)23-18(22(25)28)12-15-6-8-17(26)9-7-15/h2-9,18-19,26H,10-14H2,1H3,(H,23,27)/t18-,19+/m0/s1
• InChIKey: WKJIWMCFOPJXCT-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.490576
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.47388092
• LogD (pH = 7.4): 1.499529
• Log P: 1.5605125
• 摩尔折射率: 108.4687 cm^3
• 极化性: 42.109306 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 2.25
• LOG S: -0.8
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4