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

• ChemBase编号: 494982
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)C)CN(Cc1cc(c(cc1)OC)COC)CC2
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCN2[C@H](C1)C(=O)N[C@@H](C2=O)C
• InChI: InChI=1S/C18H25N3O4/c1-12-18(23)21-7-6-20(10-15(21)17(22)19-12)9-13-4-5-16(25-3)14(8-13)11-24-2/h4-5,8,12,15H,6-7,9-11H2,1-3H3,(H,19,22)/t12-,15-/m1/s1
• InChIKey: NAZRKYIXIMZHET-IUODEOHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.950145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9764008
• LogD (pH = 7.4): 0.029418115
• Log P: 0.08352828
• 摩尔折射率: 93.4359 cm^3
• 极化性: 36.301308 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 1.27
• LOG S: 0.23
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3