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

• ChemBase编号: 569582
• 分子式: C18H20ClN5O3
• 平均质量: 389.8361
• 单一同位素质量: 389.12546721
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CO)CN(Cc1cn(nc1)c1c(Cl)cccc1)CC2
• Canonical SMILES: OC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cnn(c1)c1ccccc1Cl
• InChI: InChI=1S/C18H20ClN5O3/c19-13-3-1-2-4-15(13)24-9-12(7-20-24)8-22-5-6-23-16(10-22)17(26)21-14(11-25)18(23)27/h1-4,7,9,14,16,25H,5-6,8,10-11H2,(H,21,26)/t14-,16+/m0/s1
• InChIKey: QWUGKOLXCIVAQH-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.234007
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.82625526
• LogD (pH = 7.4): -0.023060657
• Log P: 0.008376028
• 摩尔折射率: 100.1158 cm^3
• 极化性: 39.01828 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: 1.59
• LOG S: -0.89
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 4