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

• ChemBase编号: 697532
• 分子式: C21H20ClN3O4
• 平均质量: 413.8542
• 单一同位素质量: 413.11423382
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)Cc1ccc(cc1)O)CN(C(=O)c1ccc(cc1)Cl)CC2
• Canonical SMILES: Oc1ccc(cc1)C[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H20ClN3O4/c22-15-5-3-14(4-6-15)20(28)24-9-10-25-18(12-24)19(27)23-17(21(25)29)11-13-1-7-16(26)8-2-13/h1-8,17-18,26H,9-12H2,(H,23,27)/t17-,18-/m1/s1
• InChIKey: BKHAFAJERKIYKQ-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.4247
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6787736
• LogD (pH = 7.4): 1.6748352
• Log P: 1.6788242
• 摩尔折射率: 107.1394 cm^3
• 极化性: 40.99237 Å^3
• 极化表面积: 89.95 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: 2.0
• LOG S: -2.5
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3