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

• ChemBase编号: 350646
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CO)CN(Cc1c(nn(c1)C)c1ccccc1)CC2
• Canonical SMILES: OC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C19H23N5O3/c1-22-9-14(17(21-22)13-5-3-2-4-6-13)10-23-7-8-24-16(11-23)18(26)20-15(12-25)19(24)27/h2-6,9,15-16,25H,7-8,10-12H2,1H3,(H,20,26)/t15-,16+/m0/s1
• InChIKey: KHPPAPHVZUPSKN-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-(hydroxymethyl)-8-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-(hydroxymethyl)-8-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-(hydroxymethyl)-8-[(1-methyl-3-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: 10.799383
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7344034
• LogD (pH = 7.4): -0.36760616
• Log P: -0.2205514
• 摩尔折射率: 110.6169 cm^3
• 极化性: 39.524906 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: 0.54
• LOG S: -0.26
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 4