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

• ChemBase编号: 778766
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CO)CN(Cc1c(nn(c1)CC)C)CC2
• Canonical SMILES: OC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cn(nc1C)CC
• InChI: InChI=1S/C15H23N5O3/c1-3-19-7-11(10(2)17-19)6-18-4-5-20-13(8-18)14(22)16-12(9-21)15(20)23/h7,12-13,21H,3-6,8-9H2,1-2H3,(H,16,22)/t12-,13+/m0/s1
• InChIKey: ALRBVKABKQXBDG-QWHCGFSZSA-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)-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)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-[(1-ethyl-3-methyl-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: 10.59621
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7607493
• LogD (pH = 7.4): -1.811915
• Log P: -1.7654489
• 摩尔折射率: 95.1928 cm^3
• 极化性: 32.255047 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: -0.51
• LOG S: 0.33
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 3