(3S,9aR)-3-(1H-indol-3-ylmethyl)-8-[(6-methylpyridin-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 763690
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1c[nH]c3c1cccc3)CN(Cc1nc(ccc1)C)CC2
• Canonical SMILES: Cc1cccc(n1)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H25N5O2/c1-15-5-4-6-17(25-15)13-27-9-10-28-21(14-27)22(29)26-20(23(28)30)11-16-12-24-19-8-3-2-7-18(16)19/h2-8,12,20-21,24H,9-11,13-14H2,1H3,(H,26,29)/t20-,21+/m0/s1
• InChIKey: MKGSFFVXSIXREZ-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.197742
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6197314
• LogD (pH = 7.4): 1.1040875
• Log P: 1.1156808
• 摩尔折射率: 113.0235 cm^3
• 极化性: 45.04844 Å^3
• 极化表面积: 81.33 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: 4
• 质子供体: 2
• Log P: 1.99
• LOG S: -1.74
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4