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

• ChemBase编号: 357736
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1c[nH]c3c1cccc3)CN(CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H26N4O3/c1-31-18-8-6-16(7-9-18)14-27-10-11-28-22(15-27)23(29)26-21(24(28)30)12-17-13-25-20-5-3-2-4-19(17)20/h2-9,13,21-22,25H,10-12,14-15H2,1H3,(H,26,29)/t21-,22+/m0/s1
• InChIKey: AUJLFMBWQFVDBQ-FCHUYYIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.163572
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7338313
• LogD (pH = 7.4): 1.8829595
• Log P: 1.96284
• 摩尔折射率: 117.5743 cm^3
• 极化性: 46.69884 Å^3
• 极化表面积: 77.67 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: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -1.4
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4