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

• ChemBase编号: 586366
• 分子式: C21H20N4O3S
• 平均质量: 408.4735
• 单一同位素质量: 408.12561152
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1c[nH]c3c1cccc3)CN(C(=O)c1sccc1)CC2
• Canonical SMILES: O=C(N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1c[nH]c2c1cccc2)c1cccs1
• InChI: InChI=1S/C21H20N4O3S/c26-19-17-12-24(21(28)18-6-3-9-29-18)7-8-25(17)20(27)16(23-19)10-13-11-22-15-5-2-1-4-14(13)15/h1-6,9,11,16-17,22H,7-8,10,12H2,(H,23,26)/t16-,17+/m0/s1
• InChIKey: CQQJLMAVUYHTFL-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.898407
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3899866
• LogD (pH = 7.4): 1.3898661
• Log P: 1.3899882
• 摩尔折射率: 108.3301 cm^3
• 极化性: 42.33247 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.64
• LOG S: -2.6
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 3