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

• ChemBase编号: 845517
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C(Oc3cc(ccc3)C)(C)C)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)C(Oc1cccc(c1)C)(C)C
• InChI: InChI=1S/C18H26N2O4S/c1-13-6-5-7-14(10-13)24-18(2,3)17(21)20-9-8-19(4)15-11-25(22,23)12-16(15)20/h5-7,10,15-16H,8-9,11-12H2,1-4H3/t15-,16+/m1/s1
• InChIKey: DIMNGZSPVLCBOT-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-[2-methyl-2-(3-methylphenoxy)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methyl-4-[2-methyl-2-(3-methylphenoxy)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-methyl-4-[2-methyl-2-(3-methylphenoxy)propanoyl]octahydrothieno[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): 1.0032424
• LogD (pH = 7.4): 1.0749344
• Log P: 1.0759294
• 摩尔折射率: 95.4621 cm^3
• 极化性: 38.501415 Å^3
• 极化表面积: 66.92 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: 1.48
• LOG S: -3.14
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3