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

• ChemBase编号: 382053
• 分子式: C16H24N4O3S2
• 平均质量: 384.51676
• 单一同位素质量: 384.12898265
• SMILES: c1(sc2=NCCn2c1C)C(=O)N1[C@@H]2[C@@H](CS(=O)(=O)C2)N(CC1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1sc2=NCCn2c1C
• InChI: InChI=1S/C16H24N4O3S2/c1-3-5-18-7-8-20(13-10-25(22,23)9-12(13)18)15(21)14-11(2)19-6-4-17-16(19)24-14/h12-13H,3-10H2,1-2H3/t12-,13+/m1/s1
• InChIKey: HZNQHIXHVIKZQV-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.93368053
• LogD (pH = 7.4): -0.6902793
• Log P: -0.686614
• 摩尔折射率: 100.1225 cm^3
• 极化性: 38.97539 Å^3
• 极化表面积: 73.29 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: -0.23
• LOG S: -3.12
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 3