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

• ChemBase编号: 422380
• 分子式: C24H24ClN5O2
• 平均质量: 449.93266
• 单一同位素质量: 449.16185271
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(Cl)cc1)CN(Cc1cn(nc1)c1ccccc1)CC2
• Canonical SMILES: Clc1ccc(cc1)C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C24H24ClN5O2/c25-19-8-6-17(7-9-19)12-21-24(32)29-11-10-28(16-22(29)23(31)27-21)14-18-13-26-30(15-18)20-4-2-1-3-5-20/h1-9,13,15,21-22H,10-12,14,16H2,(H,27,31)/t21-,22+/m0/s1
• InChIKey: QPHPAZZRVONTRH-FCHUYYIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.327979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8350512
• LogD (pH = 7.4): 2.6767719
• Log P: 2.7116125
• 摩尔折射率: 123.1911 cm^3
• 极化性: 47.9192 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.76
• LOG S: -2.85
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5