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

• ChemBase编号: 775377
• 分子式: C16H22N4O3S2
• 平均质量: 382.50088
• 单一同位素质量: 382.11333258
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)CCC)n2c(nc1C)scc2
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C16H22N4O3S2/c1-3-4-18-5-6-19(13-10-25(22,23)9-12(13)18)15(21)14-11(2)17-16-20(14)7-8-24-16/h7-8,12-13H,3-6,9-10H2,1-2H3/t12-,13+/m1/s1
• InChIKey: CCKFWLHASQGGBB-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{6-methylimidazo[2,1-b][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-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)carbonyl]-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.55193466
• LogD (pH = 7.4): -0.35424525
• Log P: -0.35104465
• 摩尔折射率: 107.1181 cm^3
• 极化性: 37.504345 Å^3
• 极化表面积: 74.99 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: 0
• Log P: 1.98
• LOG S: -3.68
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 3