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

• ChemBase编号: 432962
• 分子式: C14H21N3O4S2
• 平均质量: 359.46424
• 单一同位素质量: 359.09734817
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)CC)c(nc(s1)OC)C
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1sc(nc1C)OC
• InChI: InChI=1S/C14H21N3O4S2/c1-4-16-5-6-17(11-8-23(19,20)7-10(11)16)13(18)12-9(2)15-14(21-3)22-12/h10-11H,4-8H2,1-3H3/t10-,11+/m1/s1
• InChIKey: WCLRTEXEXZFJSM-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-ethyl-4-[(2-methoxy-4-methyl-1,3-thiazol-5-yl)carbonyl]octahydrothieno[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): -0.3366878
• LogD (pH = 7.4): -0.29630214
• Log P: -0.29576218
• 摩尔折射率: 86.1912 cm^3
• 极化性: 34.379093 Å^3
• 极化表面积: 79.81 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: 6
• 质子供体: 0
• Log P: -0.31
• LOG S: -2.87
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 3