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

• ChemBase编号: 739699
• 分子式: C19H22ClN5O3
• 平均质量: 403.86268
• 单一同位素质量: 403.14111727
• SMILES: N12C(=O)[C@H](NC(=O)[C@H]1CN(Cc1cn(nc1)c1cc(Cl)ccc1)CC2)[C@@H](O)C
• Canonical SMILES: O=C1N[C@H]([C@@H](O)C)C(=O)N2[C@@H]1CN(CC2)Cc1cnn(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H22ClN5O3/c1-12(26)17-19(28)24-6-5-23(11-16(24)18(27)22-17)9-13-8-21-25(10-13)15-4-2-3-14(20)7-15/h2-4,7-8,10,12,16-17,26H,5-6,9,11H2,1H3,(H,22,27)/t12-,16+,17+/m0/s1
• InChIKey: MONBWAPORJUIJG-JCURWCKSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.539393
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4223341
• LogD (pH = 7.4): 0.39278948
• Log P: 0.42495105
• 摩尔折射率: 104.5346 cm^3
• 极化性: 40.83842 Å^3
• 极化表面积: 90.7 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: 6
• 质子供体: 2
• Log P: 1.9
• LOG S: -1.25
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 4