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

• ChemBase编号: 570213
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)[C@@H](O)C)CN(C(=O)c1ccc(cc1)C)CC2
• Canonical SMILES: O=C1N[C@H]([C@@H](O)C)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C17H21N3O4/c1-10-3-5-12(6-4-10)16(23)19-7-8-20-13(9-19)15(22)18-14(11(2)21)17(20)24/h3-6,11,13-14,21H,7-9H2,1-2H3,(H,18,22)/t11-,13+,14+/m0/s1
• InChIKey: UGKXBTOULGEEPP-IACUBPJLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.558425
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.39489856
• LogD (pH = 7.4): -0.39516214
• Log P: -0.39489508
• 摩尔折射率: 86.7384 cm^3
• 极化性: 33.150745 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: 0.32
• LOG S: -0.88
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 2