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

• ChemBase编号: 707195
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: N12[C@@H](C(=O)N([C@H](C1=O)CO)C)CN(Cc1c(nn(c1)CC)C)CC2
• Canonical SMILES: OC[C@@H]1N(C)C(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cn(nc1C)CC
• InChI: InChI=1S/C16H25N5O3/c1-4-20-8-12(11(2)17-20)7-19-5-6-21-13(9-19)15(23)18(3)14(10-22)16(21)24/h8,13-14,22H,4-7,9-10H2,1-3H3/t13-,14+/m1/s1
• InChIKey: ZGUMMXZMZKIWMU-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.836041
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5962174
• LogD (pH = 7.4): -1.5950435
• Log P: -1.541773
• 摩尔折射率: 100.0895 cm^3
• 极化性: 34.084877 Å^3
• 极化表面积: 81.91 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: 1
• Log P: 0.16
• LOG S: 1.52
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 3