(4aS,7aR)-1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 554662
• 分子式: C15H24N4O3S2
• 平均质量: 372.50606
• 单一同位素质量: 372.12898265
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)CCC)c(nc(s1)N)CC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1sc(nc1CC)N
• InChI: InChI=1S/C15H24N4O3S2/c1-3-5-18-6-7-19(12-9-24(21,22)8-11(12)18)14(20)13-10(4-2)17-15(16)23-13/h11-12H,3-9H2,1-2H3,(H2,16,17)/t11-,12+/m1/s1
• InChIKey: MHKFYJYRYVVCDX-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 5-{[(4aS*,7aR*)-6,6-dioxido-4-propylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-4-ethyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.803314
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.13564372
• LogD (pH = 7.4): 0.25430137
• Log P: 0.25604138
• 摩尔折射率: 93.5793 cm^3
• 极化性: 36.61813 Å^3
• 极化表面积: 96.6 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: 5
• 质子供体: 1
• Log P: -0.08
• LOG S: -3.16
• 极化表面积: 96.6 Å^2
• 可自由旋转的化学键: 4