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

• ChemBase编号: 339105
• 分子式: C22H30N6O2S
• 平均质量: 442.5776
• 单一同位素质量: 442.21509523
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1nc[nH]c1)CN(Cc1sc(cc1)CN1CCCCC1)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N2[C@@H]1CN(CC2)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C22H30N6O2S/c29-21-20-14-27(13-18-5-4-17(31-18)12-26-6-2-1-3-7-26)8-9-28(20)22(30)19(25-21)10-16-11-23-15-24-16/h4-5,11,15,19-20H,1-3,6-10,12-14H2,(H,23,24)(H,25,29)/t19-,20+/m0/s1
• InChIKey: QHDKMRKNCPOPFU-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-(1H-imidazol-4-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-imidazol-4-ylmethyl)-8-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S*,9aR*)-3-(1H-imidazol-4-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: 10.802344
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.061368
• LogD (pH = 7.4): -0.8349329
• Log P: 0.67421234
• 摩尔折射率: 119.7603 cm^3
• 极化性: 46.322983 Å^3
• 极化表面积: 84.57 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: 5
• 质子供体: 2
• Log P: 1.5
• LOG S: -0.16
• 极化表面积: 84.57 Å^2
• 可自由旋转的化学键: 6