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

• ChemBase编号: 863137
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCC)CN(CC2)Cc1ccc(cc1)C
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1ccc(cc1)C
• InChI: InChI=1S/C18H25N3O2/c1-3-4-15-18(23)21-10-9-20(12-16(21)17(22)19-15)11-14-7-5-13(2)6-8-14/h5-8,15-16H,3-4,9-12H2,1-2H3,(H,19,22)/t15-,16+/m0/s1
• InChIKey: JPWJJWFUIYWLOX-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-[(4-methylphenyl)methyl]-3-propyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-8-[(4-methylphenyl)methyl]-3-propyl-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-(4-methylbenzyl)-3-propyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.377645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.27872813
• LogD (pH = 7.4): 1.6823401
• Log P: 1.8459352
• 摩尔折射率: 89.5718 cm^3
• 极化性: 34.832474 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -0.44
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2