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

• ChemBase编号: 487986
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CO)CN(C(=O)c1ccc(cc1)C)CC2
• Canonical SMILES: OC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H19N3O4/c1-10-2-4-11(5-3-10)15(22)18-6-7-19-13(8-18)14(21)17-12(9-20)16(19)23/h2-5,12-13,20H,6-9H2,1H3,(H,17,21)/t12-,13+/m0/s1
• InChIKey: QNOMYTLYZNYHTI-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.519643
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8114739
• LogD (pH = 7.4): -0.8117621
• Log P: -0.8114701
• 摩尔折射率: 82.3196 cm^3
• 极化性: 31.321825 Å^3
• 极化表面积: 89.95 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: 4
• 质子供体: 2
• Log P: 0.01
• LOG S: -0.76
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 2