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

• ChemBase编号: 755283
• 分子式: C17H20ClN3O3
• 平均质量: 349.812
• 单一同位素质量: 349.1193192
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)C(C)C)CN(C(=O)c1cc(Cl)ccc1)CC2
• Canonical SMILES: O=C1N[C@@H](C(C)C)C(=O)N2[C@@H]1CN(CC2)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C17H20ClN3O3/c1-10(2)14-17(24)21-7-6-20(9-13(21)15(22)19-14)16(23)11-4-3-5-12(18)8-11/h3-5,8,10,13-14H,6-7,9H2,1-2H3,(H,19,22)/t13-,14+/m1/s1
• InChIKey: AZAMSSRHJVFVRX-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-(3-chlorobenzoyl)-3-(propan-2-yl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-8-(3-chlorobenzoyl)-3-isopropyl-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-(3-chlorobenzoyl)-3-isopropyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.316004
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2135524
• LogD (pH = 7.4): 1.2130919
• Log P: 1.2135583
• 摩尔折射率: 89.5351 cm^3
• 极化性: 34.484016 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -1.6
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1