(3S,9aR)-8-(3-methylbenzoyl)-3-(propan-2-yl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 460596
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)C(C)C)CN(C(=O)c1cc(ccc1)C)CC2
• Canonical SMILES: O=C1N[C@@H](C(C)C)C(=O)N2[C@@H]1CN(CC2)C(=O)c1cccc(c1)C
• InChI: InChI=1S/C18H23N3O3/c1-11(2)15-18(24)21-8-7-20(10-14(21)16(22)19-15)17(23)13-6-4-5-12(3)9-13/h4-6,9,11,14-15H,7-8,10H2,1-3H3,(H,19,22)/t14-,15+/m1/s1
• InChIKey: AUEVNYAXQBNEAN-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-(3-methylbenzoyl)-3-(propan-2-yl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-isopropyl-8-(3-methylbenzoyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-isopropyl-8-(3-methylbenzoyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.143112
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1229341
• LogD (pH = 7.4): 1.1228656
• Log P: 1.122935
• 摩尔折射率: 89.7715 cm^3
• 极化性: 34.32766 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -1.51
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1