(3S,9aR)-3-[(4-chlorophenyl)methyl]-8-[(3-fluoro-4-methylphenyl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 525905
• 分子式: C22H23ClFN3O2
• 平均质量: 415.8883232
• 单一同位素质量: 415.14628289
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(Cl)cc1)CN(Cc1cc(c(cc1)C)F)CC2
• Canonical SMILES: Clc1ccc(cc1)C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C22H23ClFN3O2/c1-14-2-3-16(10-18(14)24)12-26-8-9-27-20(13-26)21(28)25-19(22(27)29)11-15-4-6-17(23)7-5-15/h2-7,10,19-20H,8-9,11-13H2,1H3,(H,25,28)/t19-,20+/m0/s1
• InChIKey: MKBNZNUWEOFNHX-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(4-chlorophenyl)methyl]-8-[(3-fluoro-4-methylphenyl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(4-chlorophenyl)methyl]-8-[(3-fluoro-4-methylphenyl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-(4-chlorobenzyl)-8-(3-fluoro-4-methylbenzyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 9.933474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3487513
• LogD (pH = 7.4): 3.2410674
• Log P: 3.281917
• 摩尔折射率: 110.087 cm^3
• 极化性: 42.29758 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.35
• LOG S: -2.43
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4