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

• ChemBase编号: 502616
• 分子式: C27H33N5O2S
• 平均质量: 491.64822
• 单一同位素质量: 491.23549632
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1c[nH]c3c1cccc3)CN(Cc1sc(cc1)CN1CCCCC1)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N2[C@@H]1CN(CC2)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C27H33N5O2S/c33-26-25-18-31(17-21-9-8-20(35-21)16-30-10-4-1-5-11-30)12-13-32(25)27(34)24(29-26)14-19-15-28-23-7-3-2-6-22(19)23/h2-3,6-9,15,24-25,28H,1,4-5,10-14,16-18H2,(H,29,33)/t24-,25+/m0/s1
• InChIKey: GMSDMJHNGGFEKT-LOSJGSFVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-(1H-indol-3-ylmethyl)-8-{[5-(piperidin-1-ylmethyl)thiophen-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-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-(1H-indol-3-ylmethyl)-8-{[5-(1-piperidinylmethyl)-2-thienyl]methyl}tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.142087
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.091971
• LogD (pH = 7.4): 1.4026986
• Log P: 2.9575949
• 摩尔折射率: 138.4698 cm^3
• 极化性: 54.678146 Å^3
• 极化表面积: 71.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.66
• LOG S: -2.06
• 极化表面积: 71.68 Å^2
• 可自由旋转的化学键: 6