(3R,9aR)-3-(hydroxymethyl)-8-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 527616
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)CO)CN(Cc1cc(c(cc1)OC)COC)CC2
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCN2[C@H](C1)C(=O)N[C@@H](C2=O)CO
• InChI: InChI=1S/C18H25N3O5/c1-25-11-13-7-12(3-4-16(13)26-2)8-20-5-6-21-15(9-20)17(23)19-14(10-22)18(21)24/h3-4,7,14-15,22H,5-6,8-11H2,1-2H3,(H,19,23)/t14-,15-/m1/s1
• InChIKey: PRNPLGAXQZCMFA-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9aR)-3-(hydroxymethyl)-8-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,9aR)-3-(hydroxymethyl)-8-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3R,9aR)-3-(hydroxymethyl)-8-[4-methoxy-3-(methoxymethyl)benzyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.51941
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0233114
• LogD (pH = 7.4): -1.0176963
• Log P: -0.9633817
• 摩尔折射率: 94.9796 cm^3
• 极化性: 36.95437 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.32
• LOG S: 0.51
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 4