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

• ChemBase编号: 631883
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: N12C(=O)[C@H](NC(=O)[C@H]1CN(CC2)Cc1ccccc1)[C@@H](O)C
• Canonical SMILES: O=C1N[C@H]([C@@H](O)C)C(=O)N2[C@@H]1CN(CC2)Cc1ccccc1
• InChI: InChI=1S/C16H21N3O3/c1-11(20)14-16(22)19-8-7-18(10-13(19)15(21)17-14)9-12-5-3-2-4-6-12/h2-6,11,13-14,20H,7-10H2,1H3,(H,17,21)/t11-,13+,14+/m0/s1
• InChIKey: UFJSJCLCWRBUDH-IACUBPJLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.969792
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8578241
• LogD (pH = 7.4): -0.43715537
• Log P: -0.26491213
• 摩尔折射率: 81.3681 cm^3
• 极化性: 31.865545 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: 0.94
• LOG S: 0.99
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3