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

• ChemBase编号: 369771
• 分子式: C15H16ClN3O4
• 平均质量: 337.75824
• 单一同位素质量: 337.08293369
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)CO)CN(C(=O)c1c(Cl)cccc1)CC2
• Canonical SMILES: OC[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C15H16ClN3O4/c16-10-4-2-1-3-9(10)14(22)18-5-6-19-12(7-18)13(21)17-11(8-20)15(19)23/h1-4,11-12,20H,5-8H2,(H,17,21)/t11-,12-/m1/s1
• InChIKey: WVTXWRPTFZBMRN-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.842603
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.72086436
• LogD (pH = 7.4): -0.7222327
• Log P: -0.72084683
• 摩尔折射率: 82.0832 cm^3
• 极化性: 31.523802 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: 0.3
• LOG S: -0.69
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 2