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

• ChemBase编号: 761536
• 分子式: C22H34N4O2S
• 平均质量: 418.59596
• 单一同位素质量: 418.24024735
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](CC)C)CN(Cc1sc(cc1)CN1CCCCC1)CC2
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1ccc(s1)CN1CCCCC1)C
• InChI: InChI=1S/C22H34N4O2S/c1-3-16(2)20-22(28)26-12-11-25(15-19(26)21(27)23-20)14-18-8-7-17(29-18)13-24-9-5-4-6-10-24/h7-8,16,19-20H,3-6,9-15H2,1-2H3,(H,23,27)/t16-,19+,20-/m0/s1
• InChIKey: HEXJSOPUKYEBLA-DBVUQKKJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(2S)-butan-2-yl]-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-[(2S)-butan-2-yl]-8-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-[(1S)-1-methylpropyl]-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: 11.149752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.514978
• LogD (pH = 7.4): 0.9796795
• Log P: 2.5345705
• 摩尔折射率: 116.3609 cm^3
• 极化性: 45.41699 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 3.71
• LOG S: -0.67
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5