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

• ChemBase编号: 829093
• 分子式: C16H24N4O3S2
• 平均质量: 384.51676
• 单一同位素质量: 384.12898265
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)CC=C(C)C)c(nc(s1)N)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1sc(nc1C)N)C
• InChI: InChI=1S/C16H24N4O3S2/c1-10(2)4-5-19-6-7-20(13-9-25(22,23)8-12(13)19)15(21)14-11(3)18-16(17)24-14/h4,12-13H,5-9H2,1-3H3,(H2,17,18)/t12-,13+/m1/s1
• InChIKey: MQVHDXFFCKVGKT-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.818117
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.0068226727
• LogD (pH = 7.4): 0.036836553
• Log P: 0.037421275
• 摩尔折射率: 98.798 cm^3
• 极化性: 38.196907 Å^3
• 极化表面积: 96.6 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: 5
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.52
• 极化表面积: 96.6 Å^2
• 可自由旋转的化学键: 3