(3S,9aR)-3-(1H-imidazol-4-ylmethyl)-8-(2-methylpropyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 703995
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1nc[nH]c1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1c[nH]cn1)C
• InChI: InChI=1S/C15H23N5O2/c1-10(2)7-19-3-4-20-13(8-19)14(21)18-12(15(20)22)5-11-6-16-9-17-11/h6,9-10,12-13H,3-5,7-8H2,1-2H3,(H,16,17)(H,18,21)/t12-,13+/m0/s1
• InChIKey: SCTUNFDESWTRSN-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-(1H-imidazol-4-ylmethyl)-8-(2-methylpropyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-(1H-imidazol-4-ylmethyl)-8-(2-methylpropyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S*,9aR*)-3-(1H-imidazol-4-ylmethyl)-8-isobutyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.141242
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6650016
• LogD (pH = 7.4): -1.1895981
• Log P: -0.54706734
• 摩尔折射率: 81.5332 cm^3
• 极化性: 31.759813 Å^3
• 极化表面积: 81.33 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: 4
• 质子供体: 2
• Log P: 0.33
• LOG S: 0.54
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3