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

• ChemBase编号: 700623
• 分子式: C21H27N5O4
• 平均质量: 413.47018
• 单一同位素质量: 413.20630437
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1nc[nH]c1)CN(Cc1cc(c(cc1)OC)COC)CC2
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1nc[nH]c1
• InChI: InChI=1S/C21H27N5O4/c1-29-12-15-7-14(3-4-19(15)30-2)10-25-5-6-26-18(11-25)20(27)24-17(21(26)28)8-16-9-22-13-23-16/h3-4,7,9,13,17-18H,5-6,8,10-12H2,1-2H3,(H,22,23)(H,24,27)/t17-,18+/m0/s1
• InChIKey: GWFKTXHCEHQHBH-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-(1H-imidazol-4-ylmethyl)-8-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-(1H-imidazol-4-ylmethyl)-8-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S*,9aR*)-3-(1H-imidazol-4-ylmethyl)-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: 10.712675
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.191029
• LogD (pH = 7.4): -0.45328486
• Log P: -0.34879196
• 摩尔折射率: 110.4319 cm^3
• 极化性: 42.721912 Å^3
• 极化表面积: 99.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.29
• LOG S: -0.26
• 极化表面积: 99.79 Å^2
• 可自由旋转的化学键: 5