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

• ChemBase编号: 658270
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)CO)CN(CC2)Cc1ccccc1
• Canonical SMILES: OC[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1ccccc1
• InChI: InChI=1S/C15H19N3O3/c19-10-12-15(21)18-7-6-17(9-13(18)14(20)16-12)8-11-4-2-1-3-5-11/h1-5,12-13,19H,6-10H2,(H,16,20)/t12-,13-/m1/s1
• InChIKey: KXSODCYGJPPVLF-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.943403
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.274399
• LogD (pH = 7.4): -0.85374284
• Log P: -0.68148714
• 摩尔折射率: 76.9493 cm^3
• 极化性: 30.030018 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.63
• LOG S: 1.0
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3