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

• ChemBase编号: 474966
• 分子式: C14H21N3O3S2
• 平均质量: 343.46484
• 单一同位素质量: 343.10243355
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nc(sc3)C)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1csc(n1)C
• InChI: InChI=1S/C14H21N3O3S2/c1-3-4-16-5-6-17(13-9-22(19,20)8-12(13)16)14(18)11-7-21-10(2)15-11/h7,12-13H,3-6,8-9H2,1-2H3/t12-,13+/m1/s1
• InChIKey: OQDBVBIEQDXXCP-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(2-methyl-1,3-thiazol-4-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): -0.21679011
• LogD (pH = 7.4): -0.05717967
• Log P: -0.054713048
• 摩尔折射率: 84.4718 cm^3
• 极化性: 33.63407 Å^3
• 极化表面积: 70.58 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: -0.35
• LOG S: -2.72
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3