(3S,9aR)-3-(1H-indol-3-ylmethyl)-8-[(5-methylthiophen-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 525242
• 分子式: C22H24N4O2S
• 平均质量: 408.51656
• 单一同位素质量: 408.16199703
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1c[nH]c3c1cccc3)CN(Cc1sc(cc1)C)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N2[C@@H]1CN(CC2)Cc1ccc(s1)C
• InChI: InChI=1S/C22H24N4O2S/c1-14-6-7-16(29-14)12-25-8-9-26-20(13-25)21(27)24-19(22(26)28)10-15-11-23-18-5-3-2-4-17(15)18/h2-7,11,19-20,23H,8-10,12-13H2,1H3,(H,24,27)/t19-,20+/m0/s1
• InChIKey: UNOHRPIEOHMNPN-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-(1H-indol-3-ylmethyl)-8-[(5-methylthiophen-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-(1H-indol-3-ylmethyl)-8-[(5-methylthiophen-2-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-(1H-indol-3-ylmethyl)-8-[(5-methyl-2-thienyl)methyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.316995
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9929754
• LogD (pH = 7.4): 2.4729705
• Log P: 2.6792533
• 摩尔折射率: 113.0573 cm^3
• 极化性: 44.59048 Å^3
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.13
• LOG S: -2.2
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 4