(3S,9aR)-3-[(4-methoxyphenyl)methyl]-8-(pyridin-2-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 477244
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)OC)CN(CC2)Cc1ncccc1
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1ccccn1
• InChI: InChI=1S/C21H24N4O3/c1-28-17-7-5-15(6-8-17)12-18-21(27)25-11-10-24(14-19(25)20(26)23-18)13-16-4-2-3-9-22-16/h2-9,18-19H,10-14H2,1H3,(H,23,26)/t18-,19+/m0/s1
• InChIKey: AXWIBBLIFHHART-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(4-methoxyphenyl)methyl]-8-(pyridin-2-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(4-methoxyphenyl)methyl]-8-(pyridin-2-ylmethyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-(4-methoxybenzyl)-8-(2-pyridinylmethyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.90965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32064623
• LogD (pH = 7.4): 0.71932685
• Log P: 0.7278774
• 摩尔折射率: 103.8087 cm^3
• 极化性: 40.605064 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -0.47
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4