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

• ChemBase编号: 649187
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(c4ccccc4)ccnc3C)CCN[C@@H]2C1
• Canonical SMILES: O=C(c1c(C)nccc1c1ccccc1)N1CCN[C@H]2[C@@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C19H21N3O3S/c1-13-18(15(7-8-20-13)14-5-3-2-4-6-14)19(23)22-10-9-21-16-11-26(24,25)12-17(16)22/h2-8,16-17,21H,9-12H2,1H3/t16-,17+/m1/s1
• InChIKey: VCAVCEVFHNMGOK-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-methyl-4-phenylpyridine-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-methyl-4-phenylpyridine-3-carbonyl)-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(2-methyl-4-phenylpyridin-3-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7538379
• LogD (pH = 7.4): 0.051640265
• Log P: 0.07612393
• 摩尔折射率: 98.1982 cm^3
• 极化性: 40.266678 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.28
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 2