8-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 359309
• 分子式: C13H19N5O2S
• 平均质量: 309.38726
• 单一同位素质量: 309.12594587
• SMILES: N12C(C(=O)NCC1=O)CN(Cc1sc(nc1)N(C)C)CC2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C13H19N5O2S/c1-16(2)13-15-5-9(21-13)7-17-3-4-18-10(8-17)12(20)14-6-11(18)19/h5,10H,3-4,6-8H2,1-2H3,(H,14,20)
• InChIKey: ZGDVYACRIFCXNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.765998
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.518293
• LogD (pH = 7.4): -0.656333
• Log P: -0.61981535
• 摩尔折射率: 79.8061 cm^3
• 极化性: 30.237381 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.16
• LOG S: -2.9
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 3