8-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 686558
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)Cc1cc(Cn2nccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCN2C(C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C20H25N5O3/c1-22-14-19(26)25-9-8-23(13-17(25)20(22)27)11-15-4-5-18(28-2)16(10-15)12-24-7-3-6-21-24/h3-7,10,17H,8-9,11-14H2,1-2H3
• InChIKey: JQZVQXGPQGDJQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.661762
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2364306
• LogD (pH = 7.4): -0.06889305
• Log P: 0.014996545
• 摩尔折射率: 115.7876 cm^3
• 极化性: 40.0899 Å^3
• 极化表面积: 70.91 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: 0
• Log P: 1.45
• LOG S: -3.24
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5